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Article in Chinese | WPRIM | ID: wpr-878890


According to human carboxylesterase 2(hCE2) inhibitors reported in the literature, the pharmacophore model of hCE2 inhibitors was developed using HipHop module in Discovery Studio 2016. The optimized pharmacophore model, which was validated by test set, contained two hydrophobic, one hydrogen bond acceptor, and one aromatic ring features. Using the pharmacophore model established, 5 potential hCE2 inhibitors(CS-1,CS-2,CS-3,CS-6 and CS-8) were screened from 20 compounds isolated from the roots of Paeonia lactiflora, which were further confirmed in vitro, with the IC_(50) values of 5.04, 5.21, 5.95, 6.64 and 7.94 μmol·L~(-1), respectively. The results demonstrated that the pharmacophore model exerted excellent forecasting ability with high precision, which could be applied to screen novel hCE2 inhibitors from Chinese medicinal materials.

Carboxylesterase/metabolism , Humans , Hydrogen Bonding , Hydrophobic and Hydrophilic Interactions
Article in English | WPRIM | ID: wpr-741612


The present study was undertaken to investigate the isolated compounds from the stem bark of Garcinia atroviridis as potential cholinesterase inhibitors and the ligand-enzyme interactions of selected bioactive compounds in silico. The in vitro cholinesterase results showed that quercetin (3) was the most active AChE inhibitor (12.65 ± 1.57 µg/ml) while garcinexanthone G (6) was the most active BChE inhibitor (18.86 ± 2.41 µg/ml). It is noteworthy to note that compound 6 was a selective inhibitor with the selectivity index of 11.82. Molecular insight from docking interaction further substantiate that orientation of compound 6 in the catalytic site which enhanced its binding affinity as compared to other xanthones. The nature of protein-ligand interactions of compound 6 is mainly hydrogen bonding, and the hydroxyl group of compound 6 at C-10 is vital in BChE inhibition activity. Therefore, compound 6 is a notable lead for further drug design and development of BChE selective inhibitor.

Butyrylcholinesterase , Catalytic Domain , Cholinesterase Inhibitors , Cholinesterases , Computer Simulation , Drug Design , Garcinia , Hydrogen Bonding , In Vitro Techniques , Quercetin , Xanthones
Protein & Cell ; (12): 169-177, 2017.
Article in English | WPRIM | ID: wpr-757338


Capsaicin in chili peppers bestows the sensation of spiciness. Since the discovery of its receptor, transient receptor potential vanilloid 1 (TRPV1) ion channel, how capsaicin activates this channel has been under extensive investigation using a variety of experimental techniques including mutagenesis, patch-clamp recording, crystallography, cryo-electron microscopy, computational docking and molecular dynamic simulation. A framework of how capsaicin binds and activates TRPV1 has started to merge: capsaicin binds to a pocket formed by the channel's transmembrane segments, where it takes a "tail-up, head-down" configuration. Binding is mediated by both hydrogen bonds and van der Waals interactions. Upon binding, capsaicin stabilizes the open state of TRPV1 by "pull-and-contact" with the S4-S5 linker. Understanding the ligand-host interaction will greatly facilitate pharmaceutical efforts to develop novel analgesics targeting TRPV1.

Binding Sites , Capsaicin , Chemistry , Pharmacokinetics , Humans , Hydrogen Bonding , Protein Binding , TRPV Cation Channels , Chemistry , Genetics , Metabolism
Article in Chinese | WPRIM | ID: wpr-345335


<p><b>OBJECTIVE</b>To explore the pathogenesis of protein C deficiency in two pedigrees through mutation detection and model analysis.</p><p><b>METHODS</b>Chromogenic substrate method and enzyme linked immunosorbent assay (ELISA) were used to determine the plasma protein C activity (PC: A) and protein C antigen (PC: Ag) in the two probands and their family members. All of the 9 exons and intron-exon boundaries of the PROC gene were amplified by PCR and analyzed with Sanger sequencing after purification. Corresponding mutate sites of the family members were also amplified and sequenced. The PolyPhen-2 software was used to analyze the perniciousness of the mutations and Clustal X was to analyze the conservatism. The protein model and amino acids interaction of the mutations were analyzed by Swiss-PdbViewer software.</p><p><b>RESULTS</b>The PC: A and PC: Ag of proband 1 was 30% and 35%, while PC:A of his father, mother and aunt were all slightly under the reference range. Two heterozygous missense mutations were found in exons 7 and 5 of the PROC gene, namely c.565 C>T (p.Arg147Trp) and c.383 G>A (p.Gly86Asp). His father and aunt were carriers for c.565 C>T, while his mother had carried c.383 G>A. The PC: A of proband 2 and his son were 50% and 64%, respectively. And they were both positive for p.Arg147Trp. Analysis of PolyPhen-2 indicated that p.Arg147Trp was benign, while p.Gly86Asp was damaging. Clustal X analysis indicated that the p.Arg147Trp was non-conservative, while the p.Gly86Asp was highly conservative. Modeling for the mutant proteins revealed that the simple aromatic ring of Trp147 in p.Arg147Trp destroyed the two hydrogen bonds between Arg147-Lys146 and Arg147-Lys151, and steric hindranted with Arg178. The side chain of Asp86 extended and generated steric clash with Gln90 with the occurrence of p.Gly86Asp. The change of hydrogen bonds and steric effects has altered the spatial configuration of amino acids, which led to unstable mutate proteins and interfered with the secretion.</p><p><b>CONCLUSION</b>Both probands had hereditary protein C deficiencies, for which their parents were all carriers. The heterozygous mutations p.Arg147Trp and p.Gly86Asp were the main cause for PC: A activity decrease. Among these, p.Gly86Asp was discovered for the first time.</p>

Base Sequence , Child , DNA Mutational Analysis , Methods , Family Health , Female , Heterozygote , Humans , Hydrogen Bonding , Male , Middle Aged , Models, Molecular , Mutation , Pedigree , Phenotype , Protein C , Chemistry , Genetics , Metabolism , Protein C Deficiency , Blood , Genetics , Protein Domains
Genomics & Informatics ; : 112-124, 2016.
Article in English | WPRIM | ID: wpr-117339


Solid tumor is generally observed in tissues of epithelial or endothelial cells of lung, breast, prostate, pancreases, colorectal, stomach, and bladder, where several genes transcription is regulated by the microRNAs (miRNAs). Argonaute (AGO) protein is a family of protein which assists in miRNAs to bind with mRNAs of the target genes. Hence, study of the binding mechanism between AGO protein and miRNAs, and also with miRNAs-mRNAs duplex is crucial for understanding the RNA silencing mechanism. In the current work, 64 genes and 23 miRNAs have been selected from literatures, whose deregulation is well established in seven types of solid cancer like lung, breast, prostate, pancreases, colorectal, stomach, and bladder cancer. In silico study reveals, miRNAs namely, miR-106a, miR-21, and miR-29b-2 have a strong binding affinity towards PTEN, TGFBR2, and VEGFA genes, respectively, suggested as important factors in RNA silencing mechanism. Furthermore, interaction between AGO protein (PDB ID-3F73, chain A) with selected miRNAs and with miRNAs-mRNAs duplex were studied computationally to understand their binding at molecular level. The residual interaction and hydrogen bonding are inspected in Discovery Studio 3.5 suites. The current investigation throws light on understanding miRNAs based gene silencing mechanism in solid cancer.

Breast , Computer Simulation , Endothelial Cells , Gene Silencing , Humans , Hydrogen Bonding , Lung , MicroRNAs , Pancreas , Prostate , RNA Interference , RNA, Messenger , Stomach , Urinary Bladder , Urinary Bladder Neoplasms
Int. j. high dilution res ; 15(1): 2-9, 2016. ilus
Article in English | LILACS | ID: biblio-972903


OBJECTIVE: The present study aims at deciphering the nature of the water structure of two ultrahigh diluted (UHD) homeopathic drugs by Laser Raman Spectroscopy. METHOD: Two homeopathic drugs Sulphur and Natrum mur in three UHD 30cH, 200cH and 1000cH were selected for the study. Raman spectra of the drugs and their medium (90% ethanol) were obtained in the wave number region of 2600-3800 cm-1. The intensity ratio at vibration frequencies between 3200 and 3420 (R1) and that between 3620 and 3420 (R2) was calculated for each UHD as well as the control. RESULTS: Raman spectra shows differences in intensities in different UHDs and their control in the stretching vibrations of CH and OH groups. The three UHDs of each drug show an inverse relationship with respect to the R1 values. However, for R2 the relationship of UHD for each drug is positive. CONCLUSION: R1 provides information about the relative number of OH groups with strong and weak hydrogen bonds. R2 suggests the relative number of OH groups with broken and weak hydrogen bonds. Judged from R1 values the lower is the rank of UHD, the stronger is the H-bond of the OH groups. In the light of R2 values, the higher is the UHD rank the more abundant is the free OH groups. So, hydrogen bond strength and free OH groups together make an effective UHD rank relating to Sulphur and Natrum mur.

Sulphur , Natrium Muriaticum , High Potencies , Hydrogen Bonding , Spectrum Analysis, Raman
Int. j. high dilution res ; 15(2): 2-9, 2016. graf
Article in English | LILACS | ID: biblio-972906


OBJECTIVE: To decipher the nature of water structure in two ultrahigh diluted (UHD) homeopathic drugs by Laser Raman Spectroscopy. METHOD: Two homeopathic drugs Calcarea carbonica (Calc.) and Sepia officinalis (Sep.) in 8cH, 202cH, and 1002cH and their diluent medium 90% ethanol in 8cH and 202cH were used in the present study. Laser Raman spectra of all the samples were obtained in the wave number region of 2400 – 4200 cm-1. The intensity ratio at vibration frequencies between 3200 and 3420 (R1) and that between 3620 and 3420 (R2) were calculated for each UHD of the samples. RESULTS: The spectra show a marked difference in intensities in the stretching vibrations of CH and OH groups of all the samples. R1 values for three UHDs of Calc. and Sep. show negative and positive relationships, respectively. In the case of R2 values, the relationship in three UHDs is 81002 for Calc., and 8> 202 < 1002 for Sep. In the case of control (ethanol UHDs) both R1 and R2 show a negative relationship. CONCLUSION: R1 denotes a relative number of OH groups with strong and weak hydrogen bonds. R2 indicates the relative number of OH groups with broken and weak H-bonds. Therefore, the UHDs of the two drugs and the control are different from each other with respect to hydrogen bond strength of OH groups and the number of free OH groups or non-hydrogen bonded water molecules.

Calcarea Carbonica , Homeopathy , Spectrum Analysis, Raman , Sepia , High Potencies , Hydrogen Bonding
Int. arch. otorhinolaryngol. (Impr.) ; 19(2): 112-115, Apr-Jun/2015. tab
Article in English | LILACS | ID: lil-747142


Introduction Parotid gland incidentalomas (PGIs) are unexpected hypermetabolic foci in the parotid region that can be found when scanning with whole-body positron emission/computed tomography (PET/CT). These deposits are most commonly due to benign lesions such as Warthin tumor. Objective The aim of this study was to determine the prevalence of PGIs identified in PET/CT scans and to assess the role of smoking in their etiology. Methods We retrospectively reviewed all PET/CT scans performed at our center in search of PGIs and identified smoking status and standardized uptake value (SUVmax) in each case. We also analyzed the database of parotidectomies performed in our department in the previous 10 years and focused on the pathologic diagnosis and the presence or absence of smoking in each case. Results Sixteen cases of PGIs were found in 4,250 PET/CT scans, accounting for 0.4% . The average SUVmax was 6.5 (range 2.8 to 16). Cytology was performed in five patients; it was benign in four cases and inconclusive in one case. Thirteen patients had a history of smoking. Of the parotidectomies performed in our center with a diagnosis of Warthin tumor, we identified a history of smoking in 93.8% of those patients. Conclusions The prevalence of PGIs on PET/CT was similar to that reported by other authors. Warthin tumor is frequently diagnosed among PGIs on PET/CT, and it has a strong relationship with smoking. We suggest that a diagnosis other than Warthin tumor should be considered for PGIs in nonsmokers. .

Humans , ADAM Proteins/metabolism , Proteolysis , von Willebrand Factor/chemistry , von Willebrand Factor/metabolism , Binding Sites , Calcium/metabolism , Disulfides/chemistry , Disulfides/metabolism , Hydrogen Bonding , Models, Molecular , Mutagenesis, Site-Directed , Protein Binding , Protein Stability , Protein Structure, Tertiary , Protein Isoforms/chemistry , Protein Isoforms/metabolism , von Willebrand Factor/genetics
J. appl. oral sci ; 23(2): 135-144, Mar-Apr/2015. tab, graf
Article in English | LILACS, BBO | ID: lil-746539


The mandible condylar process cartilage (CP) of Wistar rats is a secondary cartilage and acts as a mandibular growth site. This phenomenon depends on adequate proteins intake and hormone actions, including insulin. Objectives The present study evaluated the morphological aspects and the expression of the insulin receptor (IR) in the cartilage of the condylar process (CP) of rats subjected to protein undernourishment. Material and Methods The nourished group received a 20% casein diet, while the undernourished group (U) received a 5% casein diet. The re-nourished groups, R and RR, were used to assess the effects of re-nutrition during puberty and adulthood, respectively. CPs were processed and stained with picro-sirius red, safranin-O and azocarmine. Scanning electron microscopy and immunohistochemistry were also performed. Results The area of the CP cartilage and the number of cells in the chondroblastic layer decreased in the U group, as did the thickness of the CP layer in the joint and hypertrophic layer. Renourishment during the pubertal stage, but not during the adult phase, restored these parameters. The cell number was restored when re-nutrition occurred in the pubertal stage, but not in the adult phase. The extracellular matrix also decreased in the U group, but was restored by re-nutrition during the pubertal stage and further increased in the adult phase. IR expression was observed in all CPs, being higher in the chondroblastic and hypertrophic cartilage layers. The lowest expression was found in the U and RR groups. Conclusions Protein malnutrition altered the cellularity, the area, and the fibrous cartilage complex, as well as the expression of the IRs. .

Animals , Mice , Anti-Inflammatory Agents, Non-Steroidal/metabolism , Cyclooxygenase 1/metabolism , /metabolism , Cyclooxygenase Inhibitors/metabolism , Piroxicam/analogs & derivatives , Thiazines/metabolism , Thiazoles/metabolism , Amino Acid Substitution , Anti-Inflammatory Agents, Non-Steroidal/chemistry , Arginine/chemistry , Arginine/genetics , Arginine/metabolism , Binding Sites , Catalytic Domain , Cyclooxygenase 1/chemistry , Cyclooxygenase 1/genetics , /chemistry , /genetics , Cyclooxygenase Inhibitors/chemistry , Hydrogen Bonding , Leucine/chemistry , Leucine/genetics , Leucine/metabolism , Mutation , Piroxicam/chemistry , Piroxicam/metabolism , Protein Structure, Secondary , Serine/chemistry , Serine/genetics , Serine/metabolism , Thiazines/chemistry , Thiazoles/chemistry , Tyrosine/chemistry , Tyrosine/genetics , Tyrosine/metabolism , Water
Salud colect ; 11(1): 115-128, ene.-mar. 2015.
Article in Spanish | LILACS | ID: lil-746688


Los antipsicóticos no parecen revertir las causas de la esquizofrenia y, aunque son fármacos que pueden aliviar los síntomas a corto y mediano plazo, a largo plazo pueden no ser beneficiosos e incluso ser contraproducentes. Su empleo debería limitarse a situaciones agudas con agitación y tensión incapacitante. Presentan considerables efectos adversos y, ante la negativa de una persona a seguir tomándolos, adoptar una estrategia de reducción de daños apoyando y supervisando la retirada puede ser preferible a la coerción. Existen alternativas a los neurolépticos. Los prescriptores deberían estar más atentos y considerar las valoraciones que los usuarios hacen de sus efectos. El apego a las guías de tratamiento es escaso, seguramente por basarse en ensayos clinicos de calidad deficente, que deben mejorar y prolongarse en el tiempo. La raíz del problema probablemente se encuentra en la tautología sobre la etiología y naturaleza biológica de lo que llaman esquizofrenia, que realmente no parece ser más que un constructo ideológico-comercial.

Antipsychotic drugs do not appear to reverse the causes of schizophrenia, and although they can relieve symptoms in the short to medium term, in the long term they may not be beneficial and could even be counterproductive. Their use should be limited to acute situations in which agitation and tension is disabling. The drugs have significant adverse effects, and given the refusal of a person to continue taking them, a harm reduction strategy to support and monitor the withdrawal may be preferable to coercion. There are alternatives to neuroleptics. Prescribers should be more vigilant and consider the assessments of users regarding the drugs' effects. Adherence to treatment guidelines is low, probably because the guidelines are based on clinical trials of deficient quality which consequently should be improved and extended over a greater period of time. The root of the problem is likely the tautology on the etiology and biological nature of what is known as schizophrenia, which in fact does not seem to be more than a commercial and ideological construct.

Bacterial Proteins/chemistry , Biophysics/methods , DNA-Binding Proteins/chemistry , Microscopy, Atomic Force/methods , Hydrogen Bonding , Kinetics , Models, Molecular , Models, Statistical , Monte Carlo Method , Protein Conformation , Protein Denaturation , Protein Folding , Protein Structure, Secondary , Protein Structure, Tertiary , Peptostreptococcus/metabolism , Proteins/chemistry , Stress, Mechanical , Temperature , Time Factors , Ubiquitin/chemistry
Braz. j. pharm. sci ; 51(1): 213-219, Jan-Mar/2015. tab, graf
Article in English | LILACS | ID: lil-751361


In the present work, acid dissociation constant (pKa) values of muscimol derivatives were calculated using the Density Functional Theory (DFT) method. In this regard, free energy values of neutral, protonated and deprotonated species of muscimol were calculated in water at the B3LYP/6-31G(d) basis sets. The hydrogen bond formation of all species had been analyzed using the Tomasi's method. It was revealed that the theoretically calculated pKa values were in a good agreement with the existing experimental pKa values, which were determined from capillary electrophoresis, potentiometric titration and UV-visible spectrophotometric measurements.

No presente trabalho, calculou-se a constante de dissociação do ácido (pKa) dos derivados de muscimol, utilizando-se o método da teoria do funcional de densidade (DFT). Com esse objetivo, calcularam-se os valores das espécies neutra, protonada e desprotonada do muscimol em água em base B3LYP/6-31G(d). A formação da ligação de hidrogênio de todas as espécies foi analisada utilizando o método de Tomasi. Demonstrou-se que os valores de pKa calculados teoricamente estavam em boa concordância com os valores experimentais disponíveis, determinados por eletroforese capilar, titulação potenciométrica e medidas por espectrofotometria UV-visível.

Dissolution , Muscimol/analysis , Hydrogen Bonding
Genomics & Informatics ; : 45-52, 2015.
Article in English | WPRIM | ID: wpr-175051


Acute myeloid leukemia is a well characterized blood cancer in which the unnatural growth of immature white blood cell takes place, where several genes transcription is regulated by the micro RNAs (miRNAs). Argonaute (AGO) protein is a protein family that binds to the miRNAs and mRNA complex where a strong binding affinity is crucial for its RNA silencing function. By understanding pattern recognition between the miRNAs-mRNA complex and its binding affinity with AGO protein, one can decipher the regulation of a particular gene and develop suitable siRNA for the same in disease condition. In the current work, HOXA9 gene has been selected from literature, whose deregulation is well-established in acute myeloid leukemia. Four miRNAs (mir-145, mir-126, let-7a, and mir-196b) have been selected to target mRNA of HOXA9 (NCBI accession No. NM_152739.3). The binding interaction between mRNAs and mRNA of HOXA9 gene was studied computationally. From result, it was observed mir-145 has highest affinity for HOXA9 gene. Furthermore, the interaction between miRNAs-mRNA duplex of all chosen miRNAs are docked with AGO protein (PDB ID: 3F73, chain A) to study their interaction at molecular level through an in silico approach. The residual interaction and hydrogen bonding are inspected in Discovery Studio 3.5 suites. The current investigation throws light on understanding of AGO-assisted miRNA based gene silencing mechanism in HOXA9 gene associated in acute myeloid leukemia computationally.

Computer Simulation , Gene Silencing , Humans , Hydrogen Bonding , Leukemia, Myeloid, Acute , Leukocytes , MicroRNAs , RNA Interference , RNA, Messenger , RNA, Small Interfering
Article in English | WPRIM | ID: wpr-310880


<p><b>OBJECTIVE</b>To understand the druggability of the bioactive compounds from traditional herbal formulations "Nilavembu Kudineer" and "Swasthya Raksha Amruta Peya" to heal chikungunya virus (CHIKV) infection.</p><p><b>METHODS</b>The efficiency of twenty novel chemical entities from "Nilavembu Kudineer" and "Swasthya Raksha Amruta Peya" to inhibit CHIKV infection in silico were evaluated. Ligands were prepared using Ligprep module of Schrödinger. Active site was identified using SiteMap program. Grid box was generated using receptor grid generation wizard. Molecular docking was carried out using Grid Based Ligand Docking with Energetics (GLIDE) program.</p><p><b>RESULTS</b>Molecular docking studies showed that among twenty compounds, andrographoside, deoxyandrographoside, neoandrographolide, 14-deoxy-11-oxoandrographolide, butoxone and oleanolic acid showed GLIDE extra precision (XP) score of -9.10, -8.72, -8.25, -7.38, -7.28 and -7.01, respectively which were greater than or comparable with chloroquine (reference compound) XP score (-7.08) and were found to interact with the key residues GLU 1043, LYS 1045, GLY 1176, LEU 1203, HIS 1222 and LYS 1239 which were characteristic functional unit crucial for replication of CHIKV.</p><p><b>CONCLUSION</b>The binding affinity and the binding mode of chemical entities taken from herbal formulations with non-structural protein 2 protease were understood and our study provided a novel strategy in the development and design of drugs for CHIKV infection.</p>

Antiviral Agents , Chemistry , Pharmacology , Catalytic Domain , Chikungunya virus , Chloroquine , Chemistry , Pharmacology , Complementary Therapies , Cysteine Endopeptidases , Chemistry , Drug Design , Hydrogen Bonding , Ligands , Molecular Docking Simulation , Phytochemicals , Chemistry , Protein Structure, Secondary
Article in English | WPRIM | ID: wpr-812173


Podophyllotoxone (1) was isolated from the roots of Dysosma versipellis. The structure was determined by spectroscopic analysis in combination with single-crystal X-ray analysis. The absolute configuration of compound 1 was assigned based on the Flack parameter. It showed significant inhibitory activities against human prostate cancer cells PC3 and DU145 with IC50 values being 14.7 and 20.6 μmol·L(-1), respectively. It also arrested the cells at G2/M phase. Tubulin polymerization assay showed that it inhibited the tubulin polymerization in a dose-dependent manner, and molecular docking analysis revealed a different binding mode with tubulin as compared with those known tubulin inhibitors.

Antineoplastic Agents , Chemistry , Pharmacology , Berberidaceae , Chemistry , Cell Line, Tumor , Dose-Response Relationship, Drug , G2 Phase , Humans , Hydrogen Bonding , Male , Molecular Conformation , Molecular Docking Simulation , Phytotherapy , Plant Extracts , Chemistry , Pharmacology , Plant Roots , Chemistry , Podophyllotoxin , Chemistry , Pharmacology , Polymerization , Prostatic Neoplasms , Drug Therapy , Tubulin , Tubulin Modulators , Pharmacology
Int. j. high dilution res ; 14(4): 8-15, 2015. tab, graf
Article in English | LILACS | ID: lil-783318


Using Fourier Transform Infrared spectroscopy (FTIR) we have demonstrated that homeopathic potencies of Natrum mur, Cantharis, Nux vomica and Sulphur show differences with respect to the number of free water molecules and strength of hydrogen bonding. The purpose of the present study is to confirm this phenomenon in three potencies of two more drugs Calcarea carb and Silicea. Design: The potencies used for each of the two drugs were 30cH, 200cH and 1000cH. The control was 90% ethanol as also the potentized drugs. The control, as well as the potencies, were diluted with distilled water to reduce the level of ethanol to 0.03 molar fraction in each of them. FTIR spectra of all the potentized drugs, control and sterile distilled water (reference water) were taken in the wave number region of 4000-2800 cm-1. The full width at half maximum (fwhm) of OH band was measured for each spectrum. The width was divided into two in the middle. The difference spectrum (absorbance of drug solution - absorbance of reference water) for each potency and the control was obtained after normalization of the spectrum at 3410 cm-1. One difference spectrum so obtained for a potency was subtracted from another to find out if there is a difference between two different potencies. Results: The half width half maximum (hwhm) in both the high and low-frequency sides of the OH band is far less narrow in potencies than in the control as compared to that in water. The difference spectra for different potencies show different levels of fall in intensity at the wave number region of dip at 3630 cm-1...

High Potencies , Calcarea Carbonica/pharmacology , Hydrogen Bonding , Action Mode of Homeopathic Remedies , Silicea Terra/pharmacology
ABCD arq. bras. cir. dig ; 28(1): 81-85, 2015.
Article in English | LILACS | ID: lil-742753


INTRODUCTION: The surgeon's formation process has changed in recent decades. The increase in medical schools, new specialties and modern technologies induce an overhaul of medical education. Medical residency in surgery has established itself as a key step in the formation of the surgeon, and represents the ideal and natural way for teaching laparoscopy. However, the introduction of laparoscopic surgery in the medical residency programs in surgical specialties is insufficient, creating the need for additional training after its termination. OBJECTIVE: To review the surgical teaching ways used in services that published their results. METHODS: Survey of relevant publications in books, internet and databases in PubMed, Lilacs and Scielo through july 2014 using the headings: laparoscopy; simulation; education, medical; learning; internship and residency. RESULTS: The training method for medical residency in surgery focused on surgical procedures in patients under supervision, has proven successful in the era of open surgery. However, conceptually turns as a process of experimentation in humans. Psychomotor learning must not be developed directly to the patient. Training in laparoscopic surgery requires the acquisition of psychomotor skills through training conducted initially with surgical simulation. Platforms based teaching problem solving as the Fundamentals of Laparoscopic Surgery, developed by the American Society of Gastrointestinal Endoscopic Surgery and the Laparoscopic Surgical Skills proposed by the European Society of Endoscopic Surgery has been widely used both for education and for the accreditation of surgeons worldwide. CONCLUSION: The establishment of a more appropriate pedagogical process for teaching laparoscopic surgery in the medical residency programs is mandatory in order to give a solid surgical education and to determine a structured and safe professional activity. .

INTRODUÇÃO: A formação do cirurgião geral vem se modificando nas últimas décadas. O aumento das escolas médicas, as novas especialidades e as modernas tecnologias induzem à reformulação do ensino médico. A residência médica em cirurgia estabeleceu-se como etapa fundamental na formação do cirurgião e surge como a forma ideal e natural para o ensino da videocirurgia. No entanto, a introdução da videocirurgia nos programas de residência médica nas diversas especialidades cirúrgicas é insuficiente, gerando a necessidade de treinamento complementar após o seu término. OBJETIVO: Rever a situação de ensino da videocirurgia em serviços que publicaram seus métodos. MÉTODO: Revisão de conteúdo publicado em livros e na internet considerados relevantes, além de pesquisa nas bases de dados PubMed, Lilacs e Scielo até julho 2014 com os descritores: videocirurgia; simulação; educação médica; aprendizagem; treinamento em cirurgia. RESULTADO: O método de treinamento em programas de residência médica em cirurgia, focado na realização de procedimentos cirúrgicos sob supervisão em pacientes, comprovou sua eficiência na era da cirurgia aberta. No entanto, configura conceitualmente um processo de experimentação em seres humanos. O aprendizado psicomotor não deve e não pode ser desenvolvido diretamente no paciente. A formação em videocirurgia requer a aquisição de habilidades psicomotoras únicas, através de treinamento realizado inicialmente por simulação cirúrgica. Plataformas de ensino baseadas na solução de problemas como o Fundamentals of Laparoscopic Surgery, desenvolvido pela Sociedade Americana de Cirurgia Endoscópica Gastrointestinal e o Laparoscopic Surgical Skills proposto pela Sociedade Europeia de Cirurgia Endoscópica são exemplos que têm sido amplamente utilizados tanto para o ensino como para a acreditação de cirurgiões em todo o mundo. CONCLUSÃO: É necessário o estabelecimento de um processo pedagógico mais adequado para o ensino da videocirurgia ...

Animals , Humans , Mice , Rats , Antioxidants/pharmacology , Enzyme Inhibitors/pharmacology , Nitrogen Oxides/pharmacology , Poly(ADP-ribose) Polymerases/antagonists & inhibitors , Antioxidants/chemistry , Cell Line , Electron Spin Resonance Spectroscopy , Enzyme Inhibitors/chemistry , Hydrogen Bonding , Nitrogen Oxides/chemistry
Salud pública Méx ; 56(6): 648-653, nov.-dic. 2014.
Article in Spanish | LILACS | ID: lil-733344


En las sociedades industrializadas se está reflexionando cada vez más sobre el impacto de la inseguridad alimentaria, entendida como la dificultad para asegurar la accesibilidad de una parte de la población a los recursos alimentarios suficientes para garantizar su subsistencia y bienestar. Con base en datos recogidos a partir de una investigación en curso en España, este artículo discute, por un lado, si la actual crisis económica está revirtiendo algunas de las tendencias positivas que el sistema agroalimentario industrial había favorecido, como la disminución de las diferencias sociales en el consumo y el derecho a la alimentación. Por otro lado, reflexiona acerca de la creciente precarización en las estrategias alimentarias y en el estado de salud de la población, así como sobre la necesidad de considerar la desigualdad social como variable explicativa de las diversas maneras de alimentarse.

This article analyzes the reasons why food insecurity in Spain must increasingly be understood as lack of access to sufficient food resources to guarantee the survival and wellbeing of part of the population. Using data collected in an ongoing research project, two possible causes for this are explored. First, it is argued that certain positive developments that seemed firmly established, such as recognition of the right to an adequate diet and the leveling out of social differences in food consumption, are now being reversed by the current economic crisis. Second, the analysis focuses on strategies people in precarious circumstances use to obtain food, their relationship to health, and the need to take social inequality into consideration as an explanatory variable in accounting for different ways of procuring daily sustenance.

Cathepsin B/chemistry , Cysteine Proteinase Inhibitors/chemistry , Dipeptides/chemistry , Leucine/analogs & derivatives , Binding Sites , Computer Simulation , Cathepsin B/antagonists & inhibitors , Cathepsin B/metabolism , Cysteine Proteinase Inhibitors/metabolism , Hydrogen Bonding , Leucine/chemistry , Leucine/metabolism , Models, Molecular , Molecular Conformation , Monte Carlo Method , Structure-Activity Relationship
Rev. bras. parasitol. vet ; 23(4): 516-521, Oct-Dec/2014. tab
Article in English | LILACS | ID: lil-731258


In this study, four methods for sampling free-living ticks that are used in ecological and human tick-bite risk studies were evaluated. Cloth dragging, carbon dioxide traps and visual searches and inspection of plant litter on the ground were used in field and forest areas within the Brazilian Pantanal. Among the three tick species collected, Amblyomma sculptum predominated, followed by Amblyomma parvum and Amblyomma ovale. Dragging, a cheap and simple technique, yielded the highest numbers of ticks, particularly nymphs. The visual search detected a high number of adult ticks and provided information on tick questing height. Even though laborious, plant litter examination showed that large numbers of ticks may use this stratum. Carbon dioxide (CO2) traps are expensive and difficult to handle, but they are highly efficient for adult ticks, especially A. parvum. These data indicate that one method alone is incapable of providing a representative sample of the tick fauna in a particular area and that multiple techniques should be used for tick population studies.

Neste estudo, foram avaliados quatro métodos de amostragem de carrapatos em vida livre, usados em estudos ecológicos e avaliação do risco de picadas em humanos. Arraste de flanela, armadilhas de gás carbônico (CO2), busca visual e inspeção de serrapilheira foram aplicados em áreas campestres e florestais no Pantanal brasileiro. Dentre três espécies coletadas, a predominância foi de Amblyomma sculptum, seguida por Amblyomma parvum e Amblyomma ovale. O arraste, técnica simples e de baixo custo, resultou em maior número de carrapatos, particularmente de ninfas. A busca visual detectou alto número de carrapatos adultos e forneceu informações sobre altura de espera por hospedeiros. Apesar de trabalhoso, o exame da serrapilheira demonstrou que grande número de carrapatos pode utilizar esse estrato. Armadilhas de CO2 têm custo elevado e são difíceis de manusear, entretanto, são altamente eficientes para carrapatos adultos, em especial para A. parvum. Esses dados indicam que somente um método é incapaz de fornecer amostra representativa da ixodofauna em uma área particular e que, para estudos populacionais, técnicas múltiplas devem ser usadas.

Animals , Humans , Tetrahydrofolate Dehydrogenase/chemistry , Amino Acid Sequence , Catalytic Domain , Crystallography, X-Ray , Folic Acid Antagonists/chemistry , Hydrogen Bonding , In Vitro Techniques , Macromolecular Substances , Models, Molecular , Molecular Sequence Data , NADP , Protein Conformation , Pyrimidines/chemistry , Recombinant Proteins/chemistry , Recombinant Proteins/genetics , Recombinant Proteins/metabolism , Sequence Homology, Amino Acid , Tetrahydrofolate Dehydrogenase/genetics , Tetrahydrofolate Dehydrogenase/metabolism , Toxoplasma/enzymology
Rev. Esc. Enferm. USP ; 48(spe): 59-66, 08/2014. tab
Article in English | LILACS, BDENF | ID: lil-731296


Objective To evaluate the use and records of the Child Health Handbook (CHH), especially growth and development. Method Cross-sectional study with 358 mother-child pairs registered in 12 Primary Health Centers (PHCs) of a small municipality. Mothers were interviewed at the PHC from February to April 2013 using a questionnaire. Data analysis was done using WHO Anthro software, Epi InfoTM and Stata. Results Fifty-three percent of the mothers were carrying the CHH at the time of the interview, similar to the proportion of mothers who were instructed to bring the CHH to health appointments. Annotations in the CHH during the visits were reported by 49%. The vaccination schedule was completed in 97% of the CHH, but only 9% and 8% of the CHH, respectively, contained growth charts and properly completed developmental milestones. Conclusion Low rates of use and unsatisfactory record-keeping in the CHH reinforce the need for investment in professional training and community awareness for the CHH to become an effective instrument of promotion of child health. .

Objetivo Evaluar el uso y llenado de la Libreta de Salud Infantil (LSI), especialmente el crecimiento y el desarrollo. Método Estudio transversal con 358 pares de madres e hijos matriculados en 12 Unidades Básicas de Salud (UBS) de una ciudad pequeña. Las madres fueron entrevistadas en el UBS desde febrero a abril 2013 mediante un cuestionario. Se utilizó Epi-info y software SPSS. Resultados 53% de las madres estaban llevando LSI durante la entrevista, proporción similar a las madres que recibieron instrucciones para llevar el LSI a la atención de la salud. Anotaciones en LSI durante las visitas se registraron en un 49%. Calendario de vacunas fue completa en el 97% de LSI, pero sólo el 9% y el 8% de LSI tenido, respectivamente, las curvas de crecimiento y desarrollos debidamente cumplimentados. Conclusión El uso y el relleno satisfactorio de LSI refuerzan la necesidad de inversión en la formación profesional y el acercamiento a la comunidad para la LSI se convierte efectivamente en un instrumento de promoción de la salud infantil.

Objetivo Avaliar uso e preenchimento da Caderneta de Saúde da Criança (CSC), especialmente crescimento e desenvolvimento. Método Estudo transversal com 358 pares mãe-criança atendidos em 12 Unidades Básicas de Saúde (UBS) de município de pequeno porte. As mães foram entrevistadas nas UBS, de fevereiro a abril de 2013, com o uso de questionário. Utilizou-se softwares Epi-info e Stata. Resultados No momento da entrevista, 53% das mães portavam a CSC, proporção similar à de mães que referiram orientação para levar a CSC aos atendimentos de saúde. Anotações na CSC durante os atendimentos foram referidos por 49%. Esquema vacinal estava completo em 97% das CSC, mas apenas 9% e 8% das CSC tinham, respectivamente, gráficos de crescimento e desenvolvimento adequadamente preenchidos. Conclusão O uso e o preenchimento insatisfatório da CSC reforçam a necessidade de investimentos na capacitação dos profissionais e na sensibilização da comunidade para que a CSC se torne efetivamente um instrumento de promoção da saúde infantil. .

Phenylacetates/chemistry , Carbon Tetrachloride , Deuterium Oxide , Deuterium/chemistry , Hydrogen Bonding , Spectrophotometry, Infrared , Temperature