Rational drug repurposing for alzheimer's treatment using in-silico ligand and structure-based approaches

Abstract Alzheimer's disease is a devastating neurodegenerative disorder characterized by memory loss and cognitive decline. New AD treatments are essential, and drug repositioning is a promising approach. In this study, we combined ligand-based and structure-based approaches to identify potential candidates among FDA-approved drugs for AD treatment. We used the human acetylcholinesterase receptor structure (PDB ID: 4EY7) and applied Rapid Overlay of Chemical Structures and Swiss Similarity for ligand-based screening.Computational shape-based screening revealed 20 out of 760 FDA approved drugs with promising structural similarity to Donepezil, an AD treatment AChE inhibitor and query molecule. The screened hits were further analyzed using docking analysis with Autodock Vina and Schrodinger glide. Predicted binding affinities of hits to AChE receptor guided prioritization of potential drug candidates. Doxazosin, Oxypertine, Cyclopenthiazide, Mestranol, and Terazosin exhibited favorable properties in shape similarity, docking energy, and molecular dynamics stability.Molecular dynamics simulations confirmed the stability of the complexes over 100 ns. Binding free energy analysis using MM-GBSA indicated favourable binding energies for the selected drugs. ADME, formulation studies offered insights into therapeutic applications and predicted toxicity.This comprehensive computational approach identified potential FDA-approved drugs (especially Doxazosin) as candidates for repurposing in AD treatment, warranting further investigation and clinical assessment.

Application of 3D ResSE-Unet-based intelligent delineation of clinical target volume in postoperative radiotherapy for breast cancer / 中华放射医学与防护杂志

Objective:To evaluate the effectiveness and feasibility of 3D ResSE-Unet-based intelligent delineation of clinical target volume (CTV) in postoperative adjuvant radiotherapy for breast cancer.Methods:A total of 974 cases of breast cancer treated in the Cancer Diagnosis and Treatment Center of the Fourth Affiliated Hospital of Guangxi Medical University from September 2018 to June 2022 were enrolled in this study, including 614 cases receiving total mastectomy and 360 cases treated with breast-conserving surgery. They were divided into a training set, a validation set, and a testing set. The training set consisted of 874 cases and was used to build a model of 3D ResSE-Unet-based intelligent CTV delineation. The validation set comprised 40 cases and was used to evaluate the feasibility and effectiveness of the clinical application of AI-based CTV design in the radiotherapy for breast cancer. The testing set was composed of 60 cases and was used to test the accuracy of intelligent CTV. The Wilcoxon rank test was used to compare the Dice similarity coefficient (DSC), 95% Hausdorff distance (HD95), and average surface distance (ASD) obtained using the intelligent delineation model.Results:The intelligent delineation model showed high precision. The CTV of cases treated with total mastectomy (CTV cw) and the CTV of cases treated with breast-conserving surgery (CTV b) had DSCs greater than 0.80 and greater than 0.88, respectively. Therefore, compared with CTV cw, CTV b had a higher DSC (0.91 ± 0.03 vs.0.83 ± 0.05, t = 7.11, P < 0.05). Both CTV cw and CTV b had lower HD 95 [(7.56 ± 3.42) mm vs.(8.77 ± 5.89) mm] and ASD [(1.85 ± 0.71) mm vs.(1.86 ± 0.83)mm], without statistically significant difference ( P > 0.05). The left/right supraclavicular and infraclavicular CTV (CTV2) had DSCs greater than 0.8. CTV2 also had low average HD95 and ASD, without statistically significant difference ( P > 0.05). Conclusions:The 3D ResSE-Unet-based intelligent CTV delineation has better consistency and feasibility in postoperative adjuvant radiotherapy for breast cancer, especially the CTVs after breast-conserving surgery.

Identification of Dalbergiae Odoriferae Lignum and Its Counterfeits by 1H-NMR Combined with Multivariate Statistical Analysis / 中国实验方剂学杂志

ObjectiveTo establish the identification method of Dalbergiae Odoriferae Lignum（DOL） and its counterfeits by nuclear magnetic resonance hydrogen spectrum（1H-NMR） combined with multivariate statistical analysis. Method1H-NMR spectra of DOL and its counterfeits were obtained by NMR， and the full composition information was established and transformed into a data matrix， and the detection conditions were as follows：taking dimethyl sulfoxide-d6（DMSO-d6） containing 0.03% tetramethylsilane（TMS） as the solvent， the constant temperature at 298 K（1 K=-272.15 ℃）， pulse interval of 1.00 s， spectrum width of 12 019.23 Hz， the scanning number of 16 times， and the sampling time of 1.08 s. Similarity examination and hierarchical cluster analysis（HCA） were performed on the data matrix of DOL and its counterfeits， and orthogonal partial least squares-discriminant analysis（OPLS-DA） was used to analyze the data matrix and identify the differential components between them. In the established OPLS-DA category variable value model， the category variable value of DOL was set as 1， and the category variable value of the counterfeits was set as 0， and the threshold was set as ±0.3， in order to identify the commercially available DOL. The OPLS-DA score plot was used to determine the types of counterfeits in commercially available DOL， and it was verified by thin layer chromatography（TLC）. ResultThe results of similarity analysis and HCA showed that there was a significant difference between DOL and its counterfeits. OPLS-DA found that the differential component between DOL and its counterfeits was trans-nerolidol. The established category variable value model could successfully identify the authenticity of the commercially available DOL. The results of the OPLS-DA score plot showed that there were heartwood of Dalbergia pinnata and D. cochinchinensis in the commercially available DOL， and were consistent with the TLC verification results. ConclusionThere is a phenomenon that heartwood of D. pinnata and D. cochinchinensis are sold as DOL in the market. 1H-NMR combined with multivariate statistical analysis can effectively distinguish DOL and its counterfeits， which can provide a reference for the identification of them.

Quality Evaluation of Mori Cortex from Different Producing Areas Based on Entropy Weight-TOPSIS Method / 中国实验方剂学杂志

ObjectiveTo evaluate the quality of Mori Cortex from different producing areas by the entropy weight-technique for order preference by similarity to an ideal solution（TOPSIS）， and to provide a new evaluation method for the quality control of Mori Cortex. MethodAccording to the five key indexes of color， thickness， texture， powdery and cortex remain， a subjective scoring table was designed to evaluate the appearance of Mori Cortex. High performance liquid chromatography（HPLC） was used to determine the fingerprint and the contents of multiple components（mulberroside A， chlorogenic acid， oxyresveratrol， mulberroside C， sanggenone D， sanggenone C， morusin）， and chemometrics was used to explore the differential components of Mori Cortex from different habitats. On this basis， TOPSIS was used to comprehensively evaluate the quality of Mori Cortex from different habitats， and SPSS 22.0 software was used to carry out bivariate correlation analysis between thickness and appearance color with contents of seven components of Mori Cortex. ResultThose with lighter color， thicker root bark， tougher texture， sufficient powder and less cortex remain scored higher， and the top five were all from Anhui. The established fingerprint and determination methods were stable and reliable. Partial least squares-discriminant analysis（PLS-DA） screened three components with the variable importance in the projection（VIP） value>1（mulberroside A， sanggenone D， sanggenone C）， which made an important contribution to the difference in the origin of Mori Cortex. Correlation analysis showed that there was a significantly positive correlation between mulberroside C with lightness value（L*） and total chromaticity value（E*ab） and mulberroside A with yellow-blue value（b*）（P<0.05， P<0.01）， a significantly negative correlation between sanggenone C with b* and between morusin with L*（P<0.05， P<0.01）. And there was a significantly negative correlation between mulberroside A， chlorogenic acid， and morusin with thickness（P<0.01）， a clearly negative correlation between sanggenone D with thickness（P<0.05）， a significantly positive correlation between sanggenone C with thickness（P<0.01）. TOPSIS comprehensive scores showed that the samples from Anhui had a good score and ranked high. ConclusionThere are great differences in the quality of Mori Cortex from different habitats， and those with the close habitats show similar characteristics in appearance and component content， and lighter color and less cortex were positively correlated with the quality. Among them， the quality of Mori Cortex from Anhui is relatively good.

Study on the regular pattern of "disease-syndrome-medicine" of different diseases with the same treatment for blood stasis syndrome based on complex network similarity analysis / 国际中医中药杂志

Objective:To reveal the regular pattern characteristics of different diseases with the same treatment in the most common diseases with blood stasis syndrome; To provide reference for the clinical treatment of blood stasis syndrome and the development of new drugs.Methods:RCTs of blood stasis syndrome were retrieved from CNKI, Chongqing VIP, Wanfang Data, SinoMed, and China Medical Journal Full-text Database from the establishment of the databases to December 31, 2022. Diseases, accompanied symptoms, prescriptions and medicines were extracted. The diseases with the highest frequency among the three disease systems with the highest frequency were collected, and their medication characteristics and prescription rules were analyzed using frequency statistics and association rules Apriori algorithm. The core prescriptions of blood stasis syndrome of three kinds of diseases were excavated and their network similarity was analyzed.Results:A total of 2 052 articles were included. Stable coronary heart disease, ischemic stroke and DN were more common diseases with blood stasis syndrome. The common drugs for the three diseases were Chuanxiong Rhizoma, Carthami Flos, Persicae Semen, Angelicae Sinensis Radix. The core prescription of stable coronary heart disease was Persicae Semen- Carthami Flos- Chuanxiong Rhizoma- Angelicae Sinensis Radix- Paeoniae Radix Rubra; the core prescription of ischemic stroke is Buyang Huanwu Decoction; the core prescription of DN was Persicae Semen- Carthami Flos- Chuanxiong Rhizoma- Angelicae Sinensis Radix- Cornus Officinalis- Dioscoreae Rhizoma- Astragali Radix. The similarity between stable coronary heart disease and ischemic stroke core prescription network was 0.35, the similarity between ischemic stroke and DN core prescription network was 0.29, and the similarity between stable coronary heart disease and DN core prescription network was 0.26. Conclusions:The theory of "different diseases with the same treatment" can profoundly guide clinical practice. The core medicines of blood stasis syndrome are Persicae Semen, Carthami Flos, Angelicae Sinensis Radix, and Chuanxiong Rhizoma. On this basis, combined with different diseases and syndromes to make changes of adding and subtracting.

Exploration and example interpretation of real-world herbal prescription classification based on similarity matching algorithm / 中国中药杂志

In observational studies, herbal prescriptions are usually studied in the form of "similar prescriptions". At present, the classification of prescriptions is mainly based on clinical experience judgment, but there are some problems in manual judgment, such as lack of unified criteria, labor consumption, and difficulty in verification. In the construction of a database of integrated traditional Chinese and western medicine for the treatment of coronavirus disease 2019(COVID-19), our research group tried to classify real-world herbal prescriptions using a similarity matching algorithm. The main steps include 78 target prescriptions are determined in advance; four levels of importance labeling shall be carried out for the drugs of each target prescription; the combination, format conversion, and standardization of drug names of the prescriptions to be identified in the herbal medicine database; calculate the similarity between the prescriptions to be identified and each target prescription one by one; prescription discrimination is performed based on the preset criteria; remove the name of the prescriptions with "large prescriptions cover the small". Through the similarity matching algorithm, 87.49% of the real prescriptions in the herbal medicine database of this study can be identified, which preliminarily proves that this method can complete the classification of herbal prescriptions. However, this method does not consider the influence of herbal dosage on the results, and there is no recognized standard for the weight of drug importance and criteria, so there are some limitations, which need to be further explored and improved in future research.

Analysis of Chinese Medical Syndrome Features of Ischemic Stroke Based on Similarity of Symptoms Subgroup / 中国结合医学杂志

OBJECTIVE@#To derive the Chinese medicine (CM) syndrome classification and subgroup syndrome characteristics of ischemic stroke patients.@*METHODS@#By extracting the CM clinical electronic medical records (EMRs) of 7,170 hospitalized patients with ischemic stroke from 2016 to 2018 at Weifang Hospital of Traditional Chinese Medicine, Shandong Province, China, a patient similarity network (PSN) was constructed based on the symptomatic phenotype of the patients. Thereafter the efficient community detection method BGLL was used to identify subgroups of patients. Finally, subgroups with a large number of cases were selected to analyze the specific manifestations of clinical symptoms and CM syndromes in each subgroup.@*RESULTS@#Seven main subgroups of patients with specific symptom characteristics were identified, including M3, M2, M1, M5, M0, M29 and M4. M3 and M0 subgroups had prominent posterior circulatory symptoms, while M3 was associated with autonomic disorders, and M4 manifested as anxiety; M2 and M4 had motor and motor coordination disorders; M1 had sensory disorders; M5 had more obvious lung infections; M29 had a disorder of consciousness. The specificity of CM syndromes of each subgroup was as follows. M3, M2, M1, M0, M29 and M4 all had the same syndrome as wind phlegm pattern; M3 and M0 both showed hyperactivity of Gan (Liver) yang pattern; M2 and M29 had similar syndromes, which corresponded to intertwined phlegm and blood stasis pattern and phlegm-stasis obstructing meridians pattern, respectively. The manifestations of CM syndromes often appeared in a combination of 2 or more syndrome elements. The most common combination of these 7 subgroups was wind-phlegm. The 7 subgroups of CM syndrome elements were specifically manifested as pathogenic wind, pathogenic phlegm, and deficiency pathogens.@*CONCLUSIONS@#There were 7 main symptom similarity-based subgroups in ischemic stroke patients, and their specific characteristics were obvious. The main syndromes were wind phlegm pattern and hyperactivity of Gan yang pattern.

Comprehensive quality evaluation of Tangwei capsule based on HPLC-QAMS multi-index quantitative determination combined with chemometrics and EW-TOPSIS method / 浙江大学学报·医学版

OBJECTIVES@#To detect the contents of Tangwei capsule main components with high performance liquid chromatography-quantitative analysis of multicomponents by single marker (HPLC-QAMS) method and to evaluate the quality with chemometrics and entropy weight-technique for order preference by similarity to an ideal solution (EW-TOPSIS).@*METHODS@#A symmetry C18 column and 0.1% formic acid-acetonitrile as mobile phase were used for HPLC of Tangwei capsule. The contents of 3'-hydroxypuerarin, puerarin, 3'-methoxypuerarin, methylnissolin-3-O-glucoside, calycosin, formononetin, rosmarinic acid, salvianolic acid B, dihydrotanshinone Ⅰ, cryptotanshinone, tanshinone Ⅰ, tanshinone ⅡA and cucurbitacin B in 15 batches of Tangwei capsule were determined simultaneously. The quality differences of 15 batches of samples were analyzed by chemometrics and EW-TOPSIS.@*RESULTS@#The HPLC-UV showed that 13 components had good linear relationships in corresponding concentration ranges (r≥0.9991). The relative standard deviations (RSD) of precision, repeatability and stability were all less than 2.00%. The average recovery rates were between 96.86% and 100.13%, and RSD were all less than 2.00%. Cluster analysis showed that 15 batches of samples were clustered into 3 groups. Partial least squares-discriminant analysis showed that salvianolic acid B, formononetin, puerarin, 3'-methoxypuerarin and rosmarinic acid were the main potential markers affecting the quality of Tangwei capsule. EW-TOPSIS analysis showed that the quality of S12-S15 was superior.@*CONCLUSIONS@#The analytical method established in this study can be used for the comprehensive evaluation of the quality of Tangwei capsule to provide laboratory support for its quality control and overall evaluation.

The neglected tropical grasslands: first record of campo com murundus and its plant communities in the state of São Paulo, Brazil / Campos tropicais negligenciados: primeiro registro de campo com murundus e suas comunidades vegetais no estado de São Paulo, Brasil

Abstract Tropical grasslands have been systematically neglected worldwide in maps, conservation policies, and ecological studies. After eradicating invasive pine trees from a Cerrado reserve in southeastern Brazil, an unprecedented grassy ecosystem arose in recent satellite images. In the field, we confirmed the first record of wet grasslands with termite mounds - locally named campo com murundus ˗ beyond 21°S in the São Paulo state. Besides reporting this occurrence, we sampled the two plant communities forming this peculiar vegetation type (the mounds and the waterlogged matrix around them) to investigate if they are floristically and functionally distinct. We also explored how these two communities relate to those of the surrounding open vegetation types (savanna, dry and wet grassland). Woody plants were recorded on the mounds but not in the matrix, although the two communities share some ground layer species. Compared to the adjacent vegetation types, the mounds were floristically distinct and functionally more balanced in growth forms, dispersal syndrome, and tolerance to waterlogging. We hope this borderline record of campo com murundus can stimulate the search for other unnoticed remnants out of their known occurrence region, triggering efforts for their conservation and studies to improve comprehension of these iconic ecosystems.

Resumo Os campos naturais tropicais têm sido sistematicamente negligenciados em todo o planeta, seja nos mapas, nas políticas de conservação ou em estudos ecológicos. Após controle da invasão por Pinus em unidade de conservação do Cerrado no sudeste do Brasil, um ecossistema graminoso sem registro regional surgiu nas imagens de satélite recentes. Observação em campo resultou no primeiro registro de campo com murundus em latitude superior a 21°S, no estado de São Paulo. Além de relatar essa ocorrência, amostramos as duas comunidades vegetais que formam esse tipo de vegetação peculiar (ocorrendo sobre os murundus e na matriz alagadiça ao redor deles) para investigar se são florística e funcionalmente distintas. Também exploramos como essas duas comunidades estão relacionadas com os tipos de vegetação aberta circundantes (savana, campo seco e campo úmido). Plantas lenhosas foram registradas nos murundus, mas não na matriz, embora as duas comunidades compartilhem algumas espécies do estrato rasteiro. Em comparação com os outros tipos de vegetação adjacentes, os murundus se mostraram floristicamente distintos e funcionalmente mais equilibrados em relação às formas de crescimento, síndrome de dispersão e tolerância ao encharcamento. Esperamos que esse registro limítrofe de campo com murundus possa estimular a busca por outros remanescentes despercebidos fora da região de ocorrência já conhecida, desencadeando esforços para sua conservação e estudos que possam melhorar a compreensão desses ecossistemas icônicos.

Chromatographic fingerprint and quality consistency of colistimethate sodium / 中国药科大学学报

@#The UPLC fingerprint of colistimethate sodium was established for the study of quality consistency.The chromatographic column was Acquity UPLC? Peptide CSH C18 (2.1 mm × 150 mm, 1.7 μm).The mobile phase A was phosphate buffer-acetonitrile (19∶1), and the mobile phase B was phosphate buffer-acetonitrile (1∶1).The mobile phase was in gradient elution at a flow rate of 0.3 mL/min.The column temperature was set at 30 °C and the detection wavelength was 210 nm.The similarity of the fingerprints was analyzed with the Similarity Evaluation System for Chromatographic Fingerprint of Tradition Chinese Medicine (Version 2012) in combination with content determination of multiple index components to evaluate the quality consistency of imported and domestic bulk drugs.The result showed that both the original and generic bulk drugs met the specified limit requirements in the European Pharmacopoeia standards, and that their UPLC fingerprints were highly similar, indicating that the quality of the two substances was consistent.Establishing a fingerprint for similarity evaluation and combining it with the results of indicator component content determination as a comprehensive evaluation method for the study of drug quality consistency of complex components has the characteristics of fast, accurate, and comprehensive, which is helpful for drug quality evaluation and provides ideas for the evaluation of antibiotic quality consistency of complex components.

Analysis of select Indian E-commerce Websites using Paired Similarity Index

Online shopping industry is one of the fastest growing industries which has expanded rapidly due to the ever increasing access to internet and rising disposable income levels. It is observed that new age consumers are indulging in impulsive purchase of products in the online shopping website. The information content, features, web design etc. in the websites plays a significant role in drawing shoppers. In this paper the information and features provided in some popular e- commerce websites are analysed using binary representation and developing a similarity index. A Paired Similarity Index (PSI) is created to measure the similarity of information and features between websites through pairs of observations. The study is comprised of selected e-commerce websites, operating in India across a different product categories. This comparison will enable to rank websites based on the information and features provided.

COMPARACIÓN MORFO-AGRONÓMICA Y MOLECULAR DE CATORCE VARIEDADES DE ARROZ (Oryza sativa) CON LAS LÍNEAS QUE DIERON SU ORIGEN / Morpho-agronomic and molecular comparison of fourteen varieties of rice (Oryza sativa) with the lines that gave them the origin

RESUMEN Con el objetivo de determinar las diferencias morfo-agronómicas y de calidad, y la diversidad genética entre 14 variedades de arroz de América Latina con sus respectivas líneas de origen, se estableció un estudio (Bloques completos al azar, con 28 genotipos, tres repeticiones y dos siembras en el tiempo), en el cual se midieron 25 variables morfo-agronómicas y de calidad de grano. El análisis molecular se hizo mediante un arreglo de 96 marcadores tipo SNP de alta capacidad de discriminación para arroces Indica. El análisis estadístico se hizo combinando los datos de las dos siembras porque no hubo diferencias estadísticas entre ellas. Además, se analizaron en conjunto los datos moleculares con los morfo-agronómicos y de calidad, usando el índice de Gower para generar una matriz de similitud. Mediante el programa SAS se analizaron los datos agronómicos y moleculares tanto en forma independiente como en conjunto. Los resultados mostraron que, de las 14 variedades, ocho se agruparon con su línea de origen y hubo una variedad que se agrupó con una línea hermana de su ancestro. Los resultados fueron consistentes cuando el análisis de datos se hizo independientemente o combinado. Dada la amplia diversidad encontrada dentro de las variedades y que ninguna fue homocigota al 100 % no se pudieron establecer los perfiles genéticos distintivos de ellas, por lo que se debe hacer la purificación de las variedades para establecer su huella genética.

ABSTRACT This research aimed to determine the morpho-agronomic, grain quality, and molecular differences between 14 rice varieties and their ancestors. These rice varieties from Latin America were tested for 25 variables in a randomized complete block design with 28 genotypes, two planting dates, and three replications. The molecular analysis was done using an array of 96 SNP markers with a high discrimination capacity for Indica rice. A combined statistical analysis was done because there were no statistical differences between the planting dates. Also, molecular, morpho-agronomic, and grain quality data were analyzed together, using the Gower index to generate a similarity matrix. Agronomic and molecular data were analyzed both, together and independently, through the SAS program. Results showed that eight varieties were grouped with their respective ancestor, and one variety was grouped with a sibling of their ancestor and was consistent in all the analyses. However, given the wide heterozygosity found within the varieties, distinctive genetic profiles could not be established; the varieties must be purified to establish their genetic footprint.

COSINE SIMILARITY AND ITS APPLICATION BY PYTHAGOREAN FUZZY SETS

A Pythagorean fuzzy set is the successful ?eld which includes membership and non membership functions. It has been extended from intuitionistic fuzzy set. It reaches many application with the support of score, Accuracy, Distance and Similarity measures. In this paper, cosine similarity measure is used with Pythagorean fuzzy set. An algorithm is developed for proposed method. An illustrative example is included. Comparison is also made with Score, Accuracy and Similarity measure function.

Study on HPLC fingerprint and chemical pattern recognition of Mongolian medicine Sanzisan / 中国药房

OBJECTIVE To establish the HPLC fingerprint of Mongolian medicine Sanzisan ，and to evaluate its internal quality by chemical pattern recognition technique comprehensively. METHODS HPLC method was used. Using geniposide as reference，HPLC fingerprints of 15 batches of Sanzisan were drawn with Similarity Evaluation System of TCM Chromatogram Fingerprint（2012 edition）. Similarity evaluation and common peaks identification were conducted. Combined with cluster analysis （CA），principal component analysis （PCA），and orthogonal partial least squares-discriminant analysis （OPLS-DA），the quality of 15 batches of Sanzisan was evaluated ，and the differential markers that affected its quality were screened. RESULTS There were 29 common peaks in 15 batches of Sanzisan ，and the similarity was no less than 0.952，indicating that the chemical composition of the 15 batches of Sanzisan had good consistency. A total of 13 common peaks were identified ，which were chebulic acid ，gallic acid，punicalin，punicalagin A ，punicalagin B ，jasminoside B ，caffeic acid ，corilagin，geniposide，chebulagic acid ，1，2，3，4，6- O-galloylglucose，chebulinic acid ，ellagic acid. Both CA and PCA could divide 15 batches of Sanzisan into four categories ，and the classification results were consistent ，indicating that the quality of 15 batches of Sanzisan had certain differences. Fourteen differential markers （chebulic acid ，gallic acid ，ellagic acid ，etc）that lead to the quality difference between batches were screened out by OPLS-DA. CONCLUSIONS Established HPLC fingerprint analysis method is simple and stable. Combined with chemical pattern recognition analysis ，it can be used for the quality control of Sanzisan.

Progress in the design and quality control of placeboes for clinical trials of traditional Chinese medicine / 中西医结合学报

In recent years, new preparations of traditional Chinese medicines (TCMs) have been developed, increasing the need for their clinical trials. Using placeboes rather than control drugs is increasingly popular in clinical trials of TCMs, as the therapeutic effects of the tested TCMs can be more properly judged. The basic attributes of TCM placeboes include similarity, safety, applicability and controllability. In particular, it is necessary to have similarities in appearance, color, smell and taste between the tested TCMs and placeboes. This is quite difficult for some TCMs due to their distinctive smell and taste. On the other hand, according to the TCM theory on homology of medicine and food, many foods also have certain bioactivities, potentially further complicating the selection of materials for TCM placeboes. In this review, firstly, studies on the special smell and taste of TCMs were introduced. Then, the preparation quality evaluation processes for TCM placeboes were summarized and discussed, based on the relevant literature published in recent years and the research results from our own lab. This review will facilitate the further research and development of TCM placeboes.

Research on the fingerprint of Fritillaria anhuiensis Bulbus by UPLC-Q-TOF-MS technique with chemical recognition mode / 国际中医中药杂志

Objective:To establish the fingerprint and stoichiometric analysis mode of Ultra Performance Liquid Chromatography Tandem Quadrupole Time-of-Flight Mass Spectrometry (UPLC-Q-TOF-MS) of Fritillaria anhuiensis Bulbus, so as to provide reference for its quality evaluation and standard formulation. Methods:By setting the CORTECS C18 column at 4.6 mm×150 mm, 2.7 μm with the mobile phases of acetonitrile-0.1% formic acid and 10 mmol/L aqueous ammonium formate for gradient elution at a flow rate of 0.4 ml/min and an injection volume of 2.0 μl. The TCM fingerprint similarity evaluation system (2012 version) was used to evaluate 9 batches of Fritillaria anhuiensis Bulbus samples. By using Liquid Chromatography-Mass Spectrometry (LC-MS) technique to make quantity analysis and by combining cluster analysis, principal component analysis and orthogonal least squares-discriminant analysis to make overall quality evaluation. Results:The fingerprint profiles of different batches of Fritillaria anhuiensis Bulbus were established and 21 common peaks were identified, and 12 of them were initially identified. Cluster analysis, principal component analysis and orthogonal least squares-discriminant analysis were used to cluster the nine batches of Fritillaria anhuiensis Bulbus into three categories. Conclusion:The fingerprint established in this study combined with the chemical pattern recognition method are highly sensitive and specific, which could reflect the overall characteristics and differences of Fritillaria anhuiensis Bulbus, providing reference for the quality evaluation of Fritillaria anhuiensis Bulbus and standardization of it.

The measurements of the similarity of dynamic brain functional network / 生物医学工程学杂志

Brain functional network changes over time along with the process of brain development, disease, and aging. However, most of the available measurements for evaluation of the difference (or similarity) between the individual brain functional networks are for charactering static networks, which do not work with the dynamic characteristics of the brain networks that typically involve a long-span and large-scale evolution over the time. The current study proposes an index for measuring the similarity of dynamic brain networks, named as dynamic network similarity (DNS). It measures the similarity by combining the "evolutional" and "structural" properties of the dynamic network. Four sets of simulated dynamic networks with different evolutional and structural properties (varying amplitude of changes, trend of changes, distribution of connectivity strength, range of connectivity strength) were generated to validate the performance of DNS. In addition, real world imaging datasets, acquired from 13 stroke patients who were treated by transcranial direct current stimulation (tDCS), were used to further validate the proposed method and compared with the traditional similarity measurements that were developed for static network similarity. The results showed that DNS was significantly correlated with the varying amplitude of changes, trend of changes, distribution of connectivity strength and range of connectivity strength of the dynamic networks. DNS was able to appropriately measure the significant similarity of the dynamics of network changes over the time for the patients before and after the tDCS treatments. However, the traditional methods failed, which showed significantly differences between the data before and after the tDCS treatments. The experiment results demonstrate that DNS may robustly measure the similarity of evolutional and structural properties of dynamic networks. The new method appears to be superior to the traditional methods in that the new one is capable of assessing the temporal similarity of dynamic functional imaging data.

Método de estratificación de territorios basado en sistemas de información geográfica y medidas de similitud geométrica / Territory Stratification Method based on Geographic Information Systems and Geometric Similarity Measures

Una meta del sistema de salud es la prevención de enfermedades, por ello cobra especial importancia el estudio de la relación de enfermedades con el espacio. Existen evidencias del empleo de los Sistemas de Información Geográfica en estudios sobre la distribución espacial de problemas de salud. A pesar de esto, los trabajos reportados en la literatura consultada no explotan la componente espacial de los datos, lo que limita su integralidad. Por otra parte, existe dispersión en las metodologías, herramientas y técnicas para abordar estudios de este tipo. En esta investigación se presenta un método de estratificación de territorios basado en Sistemas de Información Geográfica y medidas de similitud geométrica, definidas a partir de los criterios: distancia, tamaño y conectividad. La propuesta permite realizar estudios estratificados según la primera ley de la geografía y garantiza la obtención de estratos más compactos. El método propuesto cuenta con cinco etapas: Selección de indicadores y territorios, Preprocesamiento de indicadores, Agrupamiento, Postprocesamiento y Visualización, soportado en una solución informática basada en software libre. Como parte de la validación se aplica el método en un caso de estudio y se realiza el análisis de índices de validación que avalan la efectividad y competitividad de la propuesta(AU)

A goal of the health system is the prevention of diseases, which is why the study of the relationship of diseases with space is of special importance. There is evidence of the use of Geographic Information Systems in studies on the spatial distribution of health problems. Despite this, the works reported in the consulted literature do not exploit the spatial component of the data, which limits its comprehensiveness. On the other hand, there is dispersion in the methodologies, tools and techniques to approach studies of this type. This research presents a method of stratification of territories based on Geographic Information Systems and geometric similarity measures, defined from the criteria: distance, size and connectivity. The proposal allows for stratified studies according to the first law of geography and guarantees the obtaining of more compact strata. The proposed method has five stages: Selection of indicators and territories, Pre-processing of indicators, Grouping, Post-processing and Visualization, supported by a computer solution based on free software. As part of the validation, the method is applied in a case study and the analysis of validation indices is carried out that guarantee the effectiveness and competitiveness of the proposal(AU)

Sequence analysis of the internal transcribed spacer 2 (ITS2) region of rDNA for identifying Trichogramma species and evaluating genetic diversity / Análise de sequência do rDNA da região espaçadora do transcrito interno 2 (ITS2) para identificar espécies de Trichogramma e avaliar a diversidade genética

Abstract Species of Trichogramma Westwood, 1833 (Hymenoptera: Trichogrammtidae) are frequently used as biological control agents against Lepidoptera, but practical application of these egg endoparasitoids are complicated because of their complex taxonomy. This study aimed to compare sequences of internal transcribed spacer regions of ribosomal DNA (ITS2-rDNA) of Trichogramma accessions with those deposited in GenBank in order to access the reliability of the ITS2 as a barcode for discriminating species and evaluating the genetic diversity. ITS2-rDNA sequences obtained from seventeen specimens of Trichogramma confirmed previous identifications based on morphological characteristics. Multiple sequence alignment revealed the existence of highly conserved regions in ITS2 sequences while the neighbour-joining dendrogram indicated that the specimens formed three clusters comprising T. manicobai and T. marandobai (group I), T. galloi (group II) and T. pretiosum (group III). The ITS2 marker was shown to be a powerful DNA barcode for discriminating Trichogramma species and could be used to complement the morphological approach.

Resumo Espécies de Trichogramma Westwood, 1833 (Hymenoptera: Trichogrammatidae) são freqüentemente usadas como agentes de controle biológico contra Lepidoptera, esses endoparasitóides de ovos apresentam taxonomia complexa, o que dificulta sua aplicação prática. Este estudo teve como objetivo comparar seqüências de regiões espaçadoras internas transcritas de DNA ribossômico (ITS2-rDNA) de acessos de Trichogramma com aquelas depositadas no GenBank, a fim de avaliar a confiabilidade do ITS2 barcode para discriminar espécies e avaliar a diversidade genética. As seqüências de ITS2-rDNA obtidas de dezessete espécimes de Trichogramma confirmaram identidades anteriores com base em características morfológicas. O alinhamento de múltiplas sequências revelou a existência de regiões altamente conservadas nas sequências ITS2, enquanto o dendrograma indicou que os espécimes formavam três grupos compreendendo T. manicobai e T. marandobai (grupo I), T. galloi (grupo II) e T. pretiosum (grupo III). O marcador ITS2 mostrou ser um poderoso DNA barcode para discriminar espécies de Trichogramma podendo ser usado como complemento da abordagem morfológica.

Diversidad y estructura arbórea en afloramientos de carbonato de calcio en Calakmul, México / Tree diversity and structure in carbonate calcium banks in Calakmul, Mexico

Resumen Introducción: La vegetación arbórea de selvas que se desarrolla en ambientes kársticos dominados por carbonato de calcio enfrenta la restricción de agua y nutrientes, lo que condiciona su desarrollo. Objetivo: Analizar la composición, diversidad y estructura de la vegetación arbórea que se desarrolla en afloramientos de calcio (yesales) y sus condiciones edáficas comparándolas con las presentes en vegetación secundaria (VS). Métodos: Se emplearon 17 parcelas de 1 000 m², 14 en yesales y 3 en VS. Se obtuvo una muestra compuesta de suelo por parcela y estimamos pH, conductividad eléctrica (CE-salinidad), % de carbonatos de calcio (CaCO3), materia orgánica (MO), fósforo (P) y nitrógeno (N). La diferencia en la composición de especies se evaluó mediante un análisis de similitud (ANOSIM). Empleamos métodos de rarefacción y extrapolación, estimando la diversidad mediante los números de Hill (q = 0, q = 1 y q = 2). Se utilizó un análisis de regresión linear para evaluar la influencia de las características edáficas en la diversidad, el diámetro y la altura promedios. Resultados: Los suelos en yesales presentaron concentraciones bajas de MO, P y N, valores altos de CE-salinidad y altos porcentajes de CaCO3. Se registraron 6 443 individuos de 54 especies en yesales y 594 individuos de 62 especies en la VS, siendo la composición significativamente diferente. La diversidad, los valores promedio de altura y diámetro fueron menores en yesales respecto de VS, estas diferencias estuvieron relacionadas con las condiciones edáficas. Conclusiones: La vegetación arbórea en yesales tiene una composición semejante a la de selvas subperennifolias de Calakmul. Las tallas pequeñas de los árboles están relacionadas con el alto porcentaje de CaCO3 y los altos valores de CE que condicionan la disponibilidad de MO, N y P. Este estudio apoya la idea de que precarias condiciones edáficas tienen una influencia negativa en la diversidad y la estructura horizontal y vertical de la vegetación arbórea.

Abstract Introduction: Tree vegetation of forests that develops in karst environments dominated by calcium carbonate faces the restriction of water and nutrients, which negatively affects its development. Objective: Analyze the composition, diversity, and structure of tree vegetation that develops in calcium outcrops (yesales) and their edaphic conditions compared to those present in the adjacent secondary vegetation (VS). Methods: Plots of 1 000 m² were used, 14 in yesales and 3 in VS. For soil sampling, we obtained a sample composed of each plot, and estimate pH, electrical conductivity (EC-salinity), % of calcium carbonates (CaCO3), organic matter (OM), phosphorus (P) and nitrogen content (N). The difference in species composition was estimated by similarity analysis (ANOSIM). We used rarefaction and extrapolation methods to standardize sample, and estimate diversity by Hill numbers (q = 0, q = 1 and q = 2). Linear regression was used to determine the relative influence of edaphic characteristics in diversity, average diameter, and height. Results: Soils in yesales presented low concentrations of OM, P, and N, with high values of EC-salinity and high percentages of CaCO3. In yesales, 6 443 individuals were recorded in 54 species and in the secondary vegetation 594 individuals and 62 species, the species composition being significantly different between both conditions. Diversity, average values of height, and diameter were significantly lower in yesales regarding the secondary vegetation, these differences were significantly related to edaphic conditions. Conclusions: Tree vegetation in yesales has a composition like the sub-evergreen forests of Calakmul. Small sizes in the arboreal individuals are related to the high percentage of CaCO3 and the high EC values, which partly condition the low availability of OM, N and P affecting the growth of the trees. This study supports the idea that precarious edaphic conditions have a negative influence on the diversity and horizontal and vertical structure of tree vegetation.