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1.
Heliyon ; 10(13): e33668, 2024 Jul 15.
Article in English | MEDLINE | ID: mdl-39044967

ABSTRACT

The Fabaceae is renowned for its diverse range of chemical compounds with significant biological activities, making it a valuable subject for pharmacological studies. The chemical composition and biological activities of three Fabaceae species were investigated using methanol separately and in combination with dimethyl sulfoxide (DMSO) and glycerol for extraction. The results revealed the highest phenolic (49.59 ± 0.38 mg gallic acid equivalent/g), flavonoid (29.16 ± 0.39 mg rutin equivalent/g), and alkaloid (14.23 ± 0.54 mg atropine equivalent/g) contents in the Caesalpinia decapetala methanol extracts. The 2,2-diphenyl-1-picrylhydrazyl (DPPH) scavenging activity and DNA protection activity were the highest (0.88 ± 0.43 µg/mL IC50 and 2149.26 band intensity) in Albizia julibrissin methanol extracts. The α-amylase activity was highest in all methanol extracts (<15 µg/mL IC50 values), while the α-glucosidase inhibition potential was highest (<1 µg/mL IC50 value) in the methanol-glycerol and methanol-DMSO extracts. Pearson coefficient analysis showed a strong positive correlation between the DPPH and α-amylase assays and phytochemicals. Anti-leishmanial activity was observed in decreasing order: A. julibrissin (74.75 %) > C. decapetala (70.86 %) > Indigofera atropurpurea (65.34 %). Gas chromatography-mass spectrometry revealed 33 volatile compounds and, aamong these (Z)-9-octadecenamide was detected in the highest concentration ranging from 21.85 to 38.61 %. Only the methanol extracts of the examined species could be assessed for in vivo studies for immediate applications.

2.
Heliyon ; 10(12): e32763, 2024 Jun 30.
Article in English | MEDLINE | ID: mdl-38994076

ABSTRACT

Multi-environment trials (MET) are crucial for selecting genotypes that are well-suited to different environmental conditions. Incorporating multiple traits in the analysis can provide more reliable recommendations for selecting genotypes with desirable traits, including resistance to the Mungbean Yellow Mosaic Virus (MYMV) and high yield potential. The use of a Multi-Trait Stability Index (MTSI) is a good approach for analyzing the stability of genotypes across multiple traits under MYMV stress. In the present investigation, the performance of thirteen green gram genotypes were evaluated for traits such as yield, plant height, number of branches per plant, and resistance to MYMV. The main objective of the study is to identify highly productive and stable mung bean genotypes resistant to MYMV. MTSI can be calculated by combining information on the performance of genotypes across multiple traits and environmental conditions to provide a single index that indicates the overall stability of genotypes across traits and environments. The results helped to identify two green gram genotypes (Yadadri and JNG-18) that were high-yielding with stable resistance to MYMV stress across multiple environmental conditions. This can provide useful information to breeders for the development of suitable genotypes against MYMV in the affected areas.

3.
Sci Rep ; 14(1): 15047, 2024 07 01.
Article in English | MEDLINE | ID: mdl-38951576

ABSTRACT

Pink bollworm (PBW) Pectinophora gossypiella is an important pest cotton worldwide. There are multiple factors which determines the occurrence and distribution of P. gossypiella across different cotton growing regions of the world, and one such key factor is 'temperature'. The aim was to analyze the life history traits of PBW across varying temperature conditions. We systematically explored the biological and demographic parameters of P. gossypiella at five distinct temperatures; 20, 25, 30, 35 and 40 ± 1 °C maintaining a photoperiod of LD 16:8 h. The results revealed that the total developmental period of PBW shortens with rising temperatures, and the highest larval survival rates were observed between 30 °C and 35 °C, reaching 86.66% and 80.67%, respectively. Moreover, significant impacts were observed as the pupal weight, percent mating success, and fecundity exhibited higher values at 30 °C and 35 °C. Conversely, percent egg hatching, larval survival, and adult emergence were notably lower at 20 °C and 40 °C, respectively. Adult longevity decreased with rising temperatures, with females outliving males across all treatments. Notably, thermal stress had a persistent effect on the F1 generation, significantly affecting immature stages (egg and larvae), while its impact on reproductive potential was minimal. These findings offer valuable insights for predicting the population dynamics of P. gossypiella at the field level and developing climate-resilient management strategies in cotton.


Subject(s)
Larva , Temperature , Animals , Larva/physiology , Female , Male , Gossypium/parasitology , Lepidoptera/physiology , Lepidoptera/growth & development , Fertility/physiology , Moths/physiology , Moths/growth & development , Longevity/physiology , Pupa/physiology , Pupa/growth & development
4.
Heliyon ; 10(9): e30473, 2024 May 15.
Article in English | MEDLINE | ID: mdl-38711638

ABSTRACT

The designing of acceptors materials for the organic solar cells is a hot topic. The normal experimental methods are tedious and expensive for large screening. Machine learning guided exploration is more suitable solution. Bagging regression, random forest regression, gradient boosting regression, and linear regression are trained to predict exciton binding energy. Breaking Retrosynthetically Interesting Chemical Substructures (BRICS) methodology has utilized for designing of new non-fullerene acceptors (NFAs). The predicted values were used to select the designed NFAs. On the selected NFAs, clustering and chemical similarity analyses are also performed. Chemical fingerprints are used for this purpose, and the synthetic accessibility score of the new NFAs is also investigated.30 NFAs have selected with low exciton binding energy values. This approach will allow for the rapid screening of NFAs for organic solar cells. Our proposed framework stands out as a valuable tool for strategically selecting the most effective NFAs for organic solar cells and offers a streamlined approach for material discovery.

5.
Sci Rep ; 14(1): 12195, 2024 05 28.
Article in English | MEDLINE | ID: mdl-38806561

ABSTRACT

High temperature stress influences plant growth, seed yield, and fatty acid contents by causing oxidative damage. This study investigated the potential of thiourea (TU) to mitigate oxidative stress and restoring seed oil content and quality in canola. The study thoroughly examined three main factors: (i) growth conditions-control and high temperature stress (35 °C); (ii) TU supplementation (1000 mg/L)-including variations like having no TU, water application at the seedling stage, TU application at seedling stage (BBCH Scale-39), water spray at anthesis stage, and TU application at anthesis stage (BBCH Scale-60); (iii) and two canola genotypes, 45S42 and Hiola-401, were studied separately. High temperature stress reduced growth and tissue water content, as plant height and relative water contents were decreased by 26 and 36% in 45S42 and 27 and 42% Hiola-401, respectively, resulting in a substantial decrease in seed yield per plant by 36 and 38% in 45S42 and Hiola-401. Seed oil content and quality parameters were also negatively affected by high temperature stress as seed oil content was reduced by 32 and 35% in 45S42 and Hiola-401. High-temperature stress increased the plant stress indicators like malondialdehyde, H2O2 content, and electrolyte leakage; these indicators were increased in both canola genotypes as compared to control. Interestingly, TU supplementation restored plant performance, enhancing height, relative water content, foliar chlorophyll (SPAD value), and seed yield per plant by 21, 15, 30, and 28% in 45S42; 19, 13, 26, and 21% in Hiola-401, respectively, under high temperature stress as compared to control. In addition, seed quality, seed oil content, linoleic acid, and linolenic acid were improved by 16, 14, and 22% in 45S42, and 16, 11, and 23% in Hiola-401, as compared to control. The most significant improvements in canola seed yield per plant were observed when TU was applied at the anthesis stage. Additionally, the research highlighted that canola genotype 45S42 responded better to TU applications and exhibited greater resilience against high temperature stress compared to genotype Hiola-401. This interesting study revealed that TU supplementation, particularly at the anthesis stage, improved high temperature stress tolerance, seed oil content, and fatty acid profile in two canola genotypes.


Subject(s)
Antioxidants , Brassica napus , Seeds , Thiourea , Brassica napus/genetics , Brassica napus/drug effects , Brassica napus/growth & development , Brassica napus/metabolism , Thiourea/pharmacology , Thiourea/analogs & derivatives , Antioxidants/metabolism , Seeds/drug effects , Seeds/metabolism , Seeds/growth & development , Hot Temperature , Oxidative Stress/drug effects , Genotype , Heat-Shock Response/drug effects , Seedlings/growth & development , Seedlings/drug effects , Seedlings/metabolism
6.
BMC Plant Biol ; 24(1): 378, 2024 May 09.
Article in English | MEDLINE | ID: mdl-38724893

ABSTRACT

Pakistan's economy greatly benefits from citrus production since these fruits are sold and consumed all over the world. Although citrus fruits are easy to cultivate, they are susceptible to diseases caused by bacteria, viruses, and fungi. These challenges, as well as difficulties in obtaining the proper nutrients, might negatively impact fruit yields and quality. Citrus canker is another complicated problem caused by the germ Xanthomonas axonopodis. This germ affects many types of citrus fruits all over the world. This study looked closely at how citrus canker affects the leaves and the quality of the fruit in places like Sargodha, Bhalwal, Kotmomin, and Silanwali, which are big areas for growing citrus in the Sargodha district. What we found was that plants without the disease had more chlorophyll in their leaves compared to the sick plants. Also, the healthy plants had better amounts of important minerals like calcium, magnesium, potassium, and phosphorus in their fruits. But the fruits with the disease had too much sodium, and the iron levels were a bit different. The fruits with the disease also didn't have as much of something that protects them called antioxidants, which made them more likely to get sick. This study helps us understand how citrus canker affects plants and fruit, so we can think of ways to deal with it.


Subject(s)
Citrus , Fruit , Plant Diseases , Plant Leaves , Xanthomonas axonopodis , Citrus/microbiology , Xanthomonas axonopodis/physiology , Plant Leaves/microbiology , Plant Leaves/metabolism , Plant Diseases/microbiology , Fruit/microbiology , Minerals/metabolism , Minerals/analysis , Chlorophyll/metabolism , Pakistan
7.
Heliyon ; 10(7): e29060, 2024 Apr 15.
Article in English | MEDLINE | ID: mdl-38623187

ABSTRACT

The Spodoptera frugiperda is a notorious pest with a broad host range. It severely damages crops, mainly in areas of the globewhere maize and sorghum are grown. The pest is difficult to control due to its adaptive nature and resistance to several insecticides available in the market. So, an identification of the alternative strategy is the prime important in the present context. Insecticidal activities of cyanobacterial extracts were evaluated in the laboratory as a biocomponent against S. frugiperda. The crude extracts of Nostoc muscorum and Spirulina sp. were prepared by using ethanol, methanol and petroleum ether solvents. Soxhlet apparatus was used for extraction. S. frugiperda larvae in their second instar were given access to fragments of maize leaf that had been treated with various cyanobacterial extracts. The findings displayed that the petroleum ether extract of N. muscorum had the lowest LC50 value of 155.22 ppm, followed by petroleum ether extracts of Spirulina, ethanol extract of N. Muscorum, methanol extract of N. muscorum, ethanol and methanol extract of Spirulina with an LC50 values of 456.02, 710, 780, 1050 and 1070 ppm respectively. Later, the effect of LC50 values on many biological parameters like the larval duration and pupal stages, the percentage of pupation, the weight of the pupal stage, the malformation of the pupal and adult stages, adult emergence percentage, fertility and the longevity of the male and female adult stages of S. frugiperda was examined. The gas chromatography-mass spectrometry (GC-MS) was used to analyse the crude extract to identify the bioactive components that were responsible for the insecticidal properties. The major compounds detected were diethyl phthalate (19.87 %), tetradecane (5.03%), hexadecanoic acid, ethyl ester (4.10 %), dodecane (4.03%), octadecane (3.72%), octadecanoic acid, methyl ester (3.40 %), ethyl oleate (3.11 %), methyl ester. octadecenoic acid (3.04 %), heptadecane (3.04 %) and phytol (3.02 %). The presence of several bioactive chemicals in the cyanobacterial extracts may be the reason for their insecticidal actions, thus it can be used as an alternative and new source to combat fall armyworm and other crop pests.

8.
Ecancermedicalscience ; 18: 1686, 2024.
Article in English | MEDLINE | ID: mdl-38566761

ABSTRACT

Background: The role of cytoreductive local radiotherapy (RT) in metastatic prostate cancer (mPCa) has recently been established. This study aimed to evaluate the biochemical outcome of local RT in mPCa. Methods: This randomised controlled phase III study was conducted at the Clinical Oncology Department, Suez Canal University Hospital. Eligible participants were de-novo or metachronous mPCa patients with Eastern Cooperative Oncology Group performance status of 0-2. Participants were randomised to receive either cytoreductive prostate-directed RT in addition to standard care or standard care alone. The conventional radiation schedule of 70 Gy/35 fractions or the hypofractionated schedule of 55 Gy/20 fractions were delivered. The primary endpoint was biochemical progression-free survival (BPFS), and the secondary endpoint was overall survival (OS). Survival and post-hoc analyses were performed using Cox regression and the Kaplan-Meier method with the log-rank test. Results: Between 23 November 2020 and 21 2022, 70 patients were enrolled in this study. Of them, 34 patients were assigned to the prostate RT group, and 29 patients were assigned to the control group. At a median follow-up of 12 months, the median BPFS has not been reached for the prostate RT group compared to 4.067 months for the control group (HR: 0.147, p < 0.001). Subgroup analysis showed that the median BPFS was statistically significantly correlated with low-volume (95% CI, 0.004 to 0.262, p = 0·001) and hormonal-sensitive metastatic disease (95% CI, 0.010 to 0.192, p < 0·001). The median OS was 16.33 months for the prostate-RT group compared to 11.33 months for the control group (HR: 0.313, p = 0.003). Conclusion: Prostate-directed RT improved BPFS and OS in mPCa patients, particularly in those with low volume and hormonal-sensitive disease. Trial Registration: This trial is registered on (27/4/2023), retrospectively registered with pactr.samrc.ac.za, PACTR202305854600529, URL: https://pactr.samrc.ac.za/TrialDisplay.aspx?TrialID=25510.

10.
RSC Adv ; 14(7): 4844-4852, 2024 Jan 31.
Article in English | MEDLINE | ID: mdl-38323019

ABSTRACT

The structural, electronic and optical properties of silicene and its derivatives are investigated in the present work by employing density functional theory (DFT). The Perdew-Burke-Ernzerhof generalized gradient approximation (PBE-GGA) is used as the exchange-correlation potential. Our results provide helpful insight for tailoring the band gap of silicene via functionalization of chlorine and fluorine. First, relaxation of all the materials is performed to obtain the appropriate structural parameters. Cl-Si showed the highest lattice parameter 4.31 Å value, while it also possesses the highest buckling of 0.73 Å among all the derivatives of silicene. We also study the electronic charge density, charge difference density and electrostatic potential, to check the bonding characteristics and charge transfer between Si-halides. The electronic properties, band structures and density of states (DOS) of all the materials are calculated using the PBE-GGA as well as the modified Becke-Johnson (mBJ) on PBE-GGA. Pristine silicene is found to have a negligibly small band gap but with the adsorption of chlorine and fluorine atoms, its band gap can be opened. The band gap of Cl-Si and F-Si is calculated to be 1.7 eV and 0.6 eV, respectively, while Cl-F-Si has a band gap of 1.1 eV. Moreover, the optical properties of silicene and its derivatives are explored, which includes dielectric constants ε1 and ε2, refractive indices n, extinction coefficients k, optical conductivity σ and absorption coefficients I. The calculated binding energies and phonon band structures confirm the stability of Cl-Si, Cl-F-Si, and F-Si. We also calculated the photocatalytic properties which show silicine has a good response to reduction, and the other materials to oxidation. A comparison of our current work to recent work in which graphene was functionalized with halides, is also presented and we observe that silicene is a much better alternative for graphene in terms of semiconductors and photovoltaics applications.

11.
ACS Omega ; 9(2): 2123-2133, 2024 Jan 16.
Article in English | MEDLINE | ID: mdl-38250403

ABSTRACT

BACKGROUND: Wheat, an important cereal crop, is commonly cultivated in arid and semiarid areas, and therefore, it often experiences water deficit conditions. The consequences of induced stress on wheat can be mitigated through vermicompost amendments. To address drought stress on wheat seedlings, a pot experiment was conducted in the wire-house in which two contrasting wheat cultivars, Faisalabad-08 (drought-tolerant) and Galaxy-13 (drought-sensitive), were exposed to three water level conditions: well-watered [D0, 70% of field capacity (FC)], moderate drought (D1, 45% FC), and severe drought (D2, 30% FC). Four rates of vermicompost, derived from cow dung enriched with cellulolytic microbes, were applied (VT0, control; VT1, 4 t ha-1; VT2, 6 t ha-1; and VT3, 8 t ha-1) to the experiment. Data on various physiological, biochemical, and enzymatic antioxidants were recorded. RESULTS: Our results demonstrated that the drought treatments significantly reduced nutrient accumulation, chlorophyll and SPAD values, and carotenoid content in both cultivars where the maximum reduction was recorded for severe drought stress. Nonetheless, the application of vermicompost significantly improved these traits, and statistically maximum chlorophyll contents, SPAD value, and total carotenoid contents were observed for VT1 in both cultivars under drought treatments. While the lowest chlorophyll and carotenoid contents were recorded for untreated replicated pots. Among the cultivars, Faisalabad-08 exhibited greater resistance to drought, as evidenced by higher values of the aforementioned traits compared to Galaxy-13. Soil-applied vermicompost also showed a positive influence on antioxidant enzyme activities in both wheat cultivars grown under well-watered as well as water-scarce conditions. CONCLUSIONS: The findings of this study revealed that drought conditions substantially decreased the enzymatic antioxidants and physiological and biochemical attributes of the wheat crop. However, soil-applied vermicompost, particularly at an optimum rate, had a positive impact on the wheat seedlings under drought conditions. Moving forward, exploring the potential of utilizing cellulolytic microbe-enriched cow dung vermicompost stands as a promising avenue to mitigate the detrimental effects of water stress on wheat. Further research in this direction could offer substantial insights into enhancing wheat resilience and productivity under water stress conditions.

12.
BMC Plant Biol ; 23(1): 508, 2023 Oct 23.
Article in English | MEDLINE | ID: mdl-37872477

ABSTRACT

BACKGROUND: Drought is one of the limiting factors for quality and quantity of cotton lint in tropical and sub-tropical regions. Therefore, development of drought tolerant cotton genotypes have become indispensable. The identification of drought tolerant genotypes is pre-requisite to develop high yielding cultivars suitable for drought affected areas. METHODS: Forty upland cotton accessions were selected on the basis of their adaptability and yield. The collected germplasm accessions were evaluated at seedling stage on the basis of morphological, physiological and biochemical parameters. The experiment was conducted under controlled conditions in greenhouse where these genotypes were sown under different levels of drought stress by following factorial under completely randomized design. The data were collected at seedling stages for root and shoot lengths, relative leaf water content, excised leaf water losses, peroxidase content and hydrogen peroxide concentrations in leaf tissues. RESULTS: The biometrical analysis revealed that germplasm is significantly varied for recorded parameters, likewise interaction of genotypes and water stress was also significantly varied. The cotton germplasm was categorized in eight clusters based on response to water stress. The genotype Cyto-124 exhibited lowest H2O2 content under drought conditions, minimum excised leaf water loss under stress environment was exhibited by genotypes Ali Akber-802 and CEMB-33. Overall, on the basis of morphological and biochemical traits, SL-516 and Cyto-305 were found to be drought tolerant. Genotypes 1852 - 511, Stoneville 15-17 and Delta Pine-55 showed low values for root length, peroxidase activity and higher value for H2O2 contents. On the basis of these finding, these genotypes were declared as drought susceptible. CONCLUSION: The categorization of cotton germplasm indicating the differential response of various parameters under the control and drought stress conditions. The recorded parameters particularly relative leaf water contents and biochemical assays could be utilized to screen large number of germplasm of cotton for water deficit conditions. Besides, the drought tolerant genotypes identified in this research can be utilized in cotton breeding programs for the development of improved cultivars.


Subject(s)
Dehydration , Droughts , Hydrogen Peroxide , Plant Breeding , Genotype , Seedlings/genetics , Gossypium/genetics , Peroxidases/genetics
13.
BMC Cancer ; 23(1): 927, 2023 Oct 02.
Article in English | MEDLINE | ID: mdl-37784085

ABSTRACT

BACKGROUND: The impact of prostate radiotherapy on patient-reported health-related quality of life (HRQoL) significantly influences the outcomes of metastatic prostate cancer. We measured and compared HRQoL of metastatic prostate cancer patients who received cytoreductive prostate radiotherapy. METHODS: Between November 23, 2020, and November 21, 2022, we recruited 70 metastatic prostate cancer patients at the Department of Clinical Oncology at Suez Canal University Hospital. Patients were eligible if they had synchronous and metachronous histopathological confirmed metastatic adenocarcinoma and an Eastern Cooperative Oncology Group performance status ≤ 2. Random allocation was performed for either definitive local radiotherapy concurrent with the standard androgen deprivation therapy (ADT) or to the standard ADT alone. Definitive radiotherapy was delivered conventionally (70 Gy/35 fractions) or through the hypofractionated regimen (55 Gy/20 fractions). Patients completed the comprehensive European Organization for Research and Treatment of Cancer Quality of Life Questionnaire (EORTC QLQ-PR25) at baseline, then at three-month intervals for one year. The primary endpoint was patient-reported HRQoL, with secondary endpoints including toxicity and radiographic progression-free survival (rPFS). Mean HRQoL scores between groups were compared using the independent samples t-test. RESULTS: We observed clinically significant improvements in urinary and bowel functions between baseline, 3-month, 6-month, and 12-month intervals after receiving definitive prostate radiotherapy. Patients in the radiotherapy group had significantly lower urinary symptoms scores than the control group. However, sexual activity and functioning showed significant deterioration. CONCLUSION: Cytoreductive prostate radiotherapy in metastatic prostate cancer patients significantly improved urinary functioning, preserved bowel functioning but was associated with worsening of sexual functioning. TRIAL REGISTRATION: This trial was registered on (27/04/2023) with pactr.samrc.ac.za, PACTR202305854600529, URL: https://pactr.samrc.ac.za/TrialDisplay.aspx?TrialID=25510 .


Subject(s)
Prostatic Neoplasms , Male , Humans , Prostatic Neoplasms/pathology , Quality of Life , Androgen Antagonists/therapeutic use , Prostate/pathology , Progression-Free Survival
14.
Heliyon ; 9(9): e19486, 2023 Sep.
Article in English | MEDLINE | ID: mdl-37662790

ABSTRACT

Citrobacter freundii is characterized by AmpC ß-lactamases that develop resistance to ß-lactam antibiotics. The production of extended-spectrum ß-lactamase (ESBL) is substantially high in Escherichia coli, C. freundii, Enterobacter cloacae, and Serratia marcescens, but infrequently explored in C. freundii. The present investigation characterized the ESBL C. freundii and delineated the genes involved in decrease in antibiotics resistance. We used the VITEK-2 system and Analytical Profile Index (API) kit to characterize and identify the Citrobacter isolates. The mRNA level of AmpC and AmpR was determined by RT-qPCR, and gel-shift assay was performed to evaluate protein-DNA binding. Here, a total of 26 Citrobacter strains were isolated from COVID-19 patients that showed varying degrees of antibiotic resistance. We examined and characterized the multidrug resistant C. freundii that showed ESBL production. The RT-qPCR analysis revealed that the AmpC mRNA expression is significantly high followed by a high level of AmpR. We sequenced the AmpC and AmpR genes that revealed the AmpR has four novel mutations in comparison to the reference genome namely; Thr64Ile, Arg86Ser, Asp135Val, and Ile183Leu while AmpC remained intact. The ΔAmpR mutant analysis revealed that the AmpR positively regulates oxidative stress response and decreases ß-lactam and aminoglycosides resistance. The AmpC and AmpR high expression was associated with resistance to tazobactam, ampicillin, gentamicin, nitrofurantoin, and cephalosporins whereas AmpR deletion reduced ß-lactam and aminoglycosides resistance. We conclude that AmpR is a positive regulator of AmpC that stimulates ß-lactamases which inactivate multiple antibiotics.

15.
J Mol Model ; 29(8): 270, 2023 Aug 02.
Article in English | MEDLINE | ID: mdl-37530879

ABSTRACT

CONTEXT: Selecting high performance polymer materials for organic solar cells (OSCs) remains a compelling goal to improve device morphology, stability, and efficiency. To achieve these goals, machine learning has been reported as a powerful set of algorithms/techniques to solve complex problems and help/guide exploratory researchers to screen, map, and develop high performance materials. In present work, we have applied machine learning tools to screen data from reported studies and designed new polymer acceptor materials, respectively. Quantitative structure-activity relationship (QSAR) models were generated using machine learning-assisted simulation techniques. For this purpose, 3000 molecular descriptors are generated. Consequently, molecular descriptors having key effect on power conversion efficiency (PCE) were identified. Moreover, numerous regression models (e.g., random forest and bagging regressor models) were developed to predict the PCE. In particular, new materials were designed based on the similarity analysis. The GDB17 chemical database consisting of 166 million organic molecules in an ordered form is used for performing similarity analysis. A similarity behavior between GDB17 materials and the materials reported in literature is studied using RDKit (a cheminformatics software). Noteworthily, 100 monomers proved to be unique and effective, and PCEs of these monomers are predicted. Among these monomers, four monomers exhibited PCE higher than 14%, which is better than various reported studies. Our methodology provides a unique, time- and cost-efficient approach to screening and designing new polymers for OSCs using similarity analysis without revisiting the reported studies. METHODS: To perform machine learning analysis, data from reported studies and online databases was collected. Different molecular descriptors were generated for polymer materials utilizing Dragon software. 3D structures of studied molecules were applied as input (SDF; structure data file format). Importantly, about 3000 molecular descriptors were generated. Comma-separated value (.csv) file format was used to export these molecular descriptors. To shortlist best descriptors, univariate regression analysis was performed. These descriptors were further utilized for training machine learning models. Moreover, necessary packages of Python for data analysis and visualization were imported such as Matplotlib, Numpy, Pandas, Scikit-learn, Seaborn, and Scipy. Random forest and bagging regressor models were applied for performing machine learning analysis. A cheminformatics software, RDKit, was applied for similarity analysis.

16.
Molecules ; 28(13)2023 Jun 29.
Article in English | MEDLINE | ID: mdl-37446788

ABSTRACT

Oxidative stress and chronic inflammation interplay with the pathogenesis of cancer. Breast cancer in women is the burning issue of this century, despite chemotherapy and magnetic therapy. The management of secondary complications triggered by post-chemotherapy poses a great challenge. Thus, identifying target-specific drugs with anticancer potential without secondary complications is a challenging task for the scientific community. It is possible that green technology has been employed in a greater way in order to fabricate nanoparticles by amalgamating plants with medicinal potential with metal oxide nanoparticles that impart high therapeutic properties with the least toxicity. Thus, the present study describes the synthesis of Titanium dioxide nanoparticles (TiO2 NPs) using aqueous Terenna asiatica fruit extract, with its antioxidant, anti-inflammatory and anticancer properties. The characterisation of TiO2 NPs was carried out using a powdered X-ray diffractometer (XRD), Fourier transform infrared (FTIR), scanning electron microscopy (SEM), energy-dispersive X-ray diffraction (EDX), high-resolution transmission electron microscopy (HR-TEM), dynamic light scattering (DLS), and zeta-potential. TiO2 NPs showed their antioxidant property by scavenging 1,1-diphenyl-2-picrylhydrazyl (DPPH) free radicals in a dose-dependent manner with an IC50 value of 80.21 µg/µL. To ascertain the observed antioxidant potential of TiO2 NPs, red blood cells (RBC) were used as an in vitro model system. Interestingly, TiO2 NPs significantly ameliorated all the stress parameters, such as lipid peroxidation (LPO), protein carbonyl content (PCC), total thiol (TT), superoxide dismutase (SOD), and catalase (CAT) in sodium nitrite (NaNO2)-induced oxidative stress, in RBC. Furthermore, TiO2 NPs inhibited RBC membrane lysis and the denaturation of both egg and bovine serum albumin, significantly in a dose-dependent manner, suggesting its anti-inflammatory property. Interestingly, TiO2 NPs were found to kill the MCF-7 cells as a significant decrease in cell viability of the MCF-7 cell lines was observed. The percentage of growth inhibition of the MCF-7 cells was compared to that of untreated cells at various doses (12.5, 25, 50, 100, and 200 µg/mL). The IC50 value of TiO2 NPs was found to be (120 µg/mL). Furthermore, the Annexin V/PI staining test was carried out to confirm apoptosis. The assay indicated apoptosis in cancer cells after 24 h of exposure to TiO2 NPs (120 µg/mL). The untreated cells showed no significant apoptosis in comparison with the standard drug doxorubicin. In conclusion, TiO2 NPs potentially ameliorate NaNO2-induced oxidative stress in RBC, inflammation and MCF-7 cells proliferation.


Subject(s)
Breast Neoplasms , Metal Nanoparticles , Humans , Female , Antioxidants/pharmacology , Antioxidants/metabolism , Breast Neoplasms/drug therapy , Breast Neoplasms/pathology , Protein Carbonylation , Oxidative Stress , Metal Nanoparticles/chemistry , Inflammation , Cell Proliferation
17.
Bull Natl Res Cent ; 46(1): 194, 2022.
Article in English | MEDLINE | ID: mdl-35818410

ABSTRACT

Background: On the staggering emergence of the Omicron variant, numerous questions arose about the evolution of virulence and transmissibility in microbes. Main body of the abstract: The trade-off hypothesis has long speculated the exchange of virulence for the sake of superior transmissibility in a wide array of pathogens. While this certainly applies to the case of the Omicron variant, along with influenza virus, various reports have been allocated for an array of pathogens such as human immunodeficiency virus (HIV), malaria, hepatitis B virus (HBV) and tuberculosis (TB). The latter abide to another form of trade-off, the invasion-persistence trade-off. In this study, we aim to explore the molecular mechanisms and mutations of different obligate intracellular pathogens that attenuated their more morbid characters, virulence in acute infections and invasion in chronic infections. Short conclusion: Recognizing the mutations that attenuate the most morbid characters of pathogens such as virulence or persistence can help in tailoring new therapies for such pathogens. Targeting macrophage tropism of HIV by carbohydrate-binding agents, or targeting the TMPRSS2 receptors to prevent pulmonary infiltrates of COVID-19 is an example of how important is to recognize such genetic mechanisms.

18.
Ophthalmic Epidemiol ; 29(3): 296-301, 2022 06.
Article in English | MEDLINE | ID: mdl-34139931

ABSTRACT

PURPOSE: The G-ROP model was proposed to improve the retinopathy of prematurity (ROP) screening efficiency. It is based on gestational age, birth weight and postnatal weight gain. The current study aimed to validate the G-ROP model's ability to predict ROP in cohorts of premature infants from Egypt and the United Kingdom (UK). METHODS: We retrospectively reviewed the records of preterm infants born between 1st of January and 30th of June 2018 with a known outcome for ROP screening and regular weight measurements until day 39 after birth. We applied the G-ROP model to the study group and calculated the sensitivity of the model for detecting Early Treatment of ROP (ETROP) study type 1 ROP and for any ROP and calculated the reduction of the number of infants requiring ROP screening by the model application. RESULTS: We applied the G-ROP model on 605 infants (504 from Egypt and 101 from the UK). The model successfully predicted all type 1 ROP cases (100% sensitivity) in both cohorts (95% confidence interval [CI], 91.1-100% in the Egyptian cohort and 65.5-100% in the UK cohort). The model reduced the number of infants requiring screening by 14.1% in the Egyptian cohort and 21.8% in the UK cohort. CONCLUSIONS: The G-ROP model was successfully validated for detecting type 1 ROP and in both cohorts from Egypt and the UK.


Subject(s)
Retinopathy of Prematurity , Birth Weight , Gestational Age , Humans , Infant , Infant, Newborn , Infant, Premature , Neonatal Screening , Retinopathy of Prematurity/diagnosis , Retinopathy of Prematurity/epidemiology , Retrospective Studies , Risk Factors , Sensitivity and Specificity
19.
Int Ophthalmol ; 40(4): 967-974, 2020 Apr.
Article in English | MEDLINE | ID: mdl-31916064

ABSTRACT

PURPOSE: To report on the corneal biomechanical characteristics, namely the corneal hysteresis (CH), corneal resistance factor (CRF), as well as the intraocular pressure (IOP) goldman compensated (IOPg), and the cornea compensated (IOPcc), using the ocular response analyzer (ORA) in different age groups in a cohort of normal individuals from the second decade to the seventh decade and beyond. PATIENTS AND METHODS: The study was a cross-sectional survey conducted on 997 eyes of 508 normal individuals presenting for a routine ophthalmic examination at Alexandria Main University Hospital in Alexandria University, Alexandria, Egypt. The study subjects were age stratified into decades (10-20, 21-30, 31-40, 41-50, > 50) and the ORA parameters (CH, CRF, IOPg, IOPcc) reported and stratified. Correlations were sought between the ORA parameters and the age, gender, and laterality. RESULTS: The study was conducted on 997 (502 right) eyes of 508 (234 males) normal individuals. The mean ± SD ages of the study groups were 14.7 ± 3.2, 25.9 ± 3.0, 35.3 ± 2.8, 44.6 ± 2.9, and 61.1 ± 7.7 years. The mean ± SD of the CH in the study groups were 10.9 ± 2.4, 9.8 ± 1.5, 9.8 ± 1.4, 9.7 ± 1.7, and 9.5 ± 1.6 mmHg and of the CRF were 10.9 ± 2.4, 9.5 ± 1.7, 9.4 ± 1.8, 9.6 ± 1.9, and 9.6 ± 1.8 mmHg. A statistically significant negative correlation was found between age and each of CH and CRF. IOPcc demonstrated a fairly constant trend in the different age groups whereas IOPg demonstrated an initial decline followed by a gradual rise over time. CONCLUSION: The corneal biomechanical properties CH and CRF decrease with age. IOPg and IOPcc change minimally with age.


Subject(s)
Aging/physiology , Cornea/physiology , Intraocular Pressure/physiology , Refraction, Ocular/physiology , Adolescent , Adult , Age Factors , Child , Cross-Sectional Studies , Elasticity , Female , Humans , Male , Middle Aged , Reference Values , Young Adult
20.
J Ophthalmol ; 2019: 6808062, 2019.
Article in English | MEDLINE | ID: mdl-31098325

ABSTRACT

PURPOSE: To assess the safety and stability in cases of small incision lenticule extraction with collagen cross-linking (SMILE Xtra). METHODS: This study was a retrospective interventional comparative study that included 60 eyes of 30 patients divided equally into two groups: SMILE Xtra and SMILE alone. The inclusion criteria were patients >18 years of age, myopic error >6 D, thinner cornea <520 microns, and abnormal corneal topography. Outcome data were recorded including uncorrected distance visual acuity and corrected distance visual acuity (UDVA and CDVA), manifest refraction spherical equivalent (MRSE), central corneal thickness, average keratometry, endothelial cell density, corneal resistance factor (CRF), and corneal densitometry. The follow-up period was 24 months. RESULTS: There was a significant difference between the 2 groups regarding UDVA, CDVA, and MRSE at 1 month. In the SMILE Xtra group, 90% of eyes had postoperative UDVA of 20/20 and 97% had UDVA of 20/30 at 24 months. At 24 months, 26 eyes (87%) vs. 25 eyes (84%) were within ±0.50 D of attempted correction in SMILE Xtra and SMILE groups, respectively. Regarding stability, both groups showed improvement of MRSE at 1st month postoperatively and remained stable along the 24 months of follow-up. CRF and corneal densitometry were higher in the SMILE Xtra group along the whole follow-up period (p=0.001). CONCLUSION: Combining corneal cross-linking with SMILE procedure (SMILE Xtra) is a promising tool to prevent ectasia in high-risk patients. It is a safe and simple procedure that can be offered to patients undergoing SMILE with risk for ectasia. Trial registration no: PACTR201810577524718.

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