Search Results - "COMPUTER-assisted molecular modeling"

Target isolation of diverse sesquiterpenoid from the stems of Daphne genkwa based on molecular networking.

Authors: Li, Jia-Yi Wang, Xin-Yi Han, Mei-Juan et al.

Source: Journal of Asian Natural Products Research. Dec2025, Vol. 27 Issue 12, p1807-1818. 12p.

Subject Terms: *COMPUTER-assisted molecular modeling, *CHOLINESTERASE inhibitors, *LIQUID chromatography-mass spectrometry, *HYDROCARBONS, *PLANT stems, *PLANT extracts, *BARK, *MASS spectrometry, *MOLECULAR structure, *ACETYLCHOLINESTERASE, *PHARMACODYNAMICS

Geographic Terms: CHINA

Corynoline enhances sorafenib sensitivity in hepatocellular carcinoma via NOS3-mediated ROS production.

Authors: Yi, Qiaoli Chen, Xi Zhou, Shangjun et al.

Source: Chinese Medicine. 11/14/2025, p1-20. 20p.

Subject Terms: *COMPUTER-assisted molecular modeling, *FLOW cytometry, *IN vitro studies, *ALKALOIDS, *RESEARCH funding, *T-test (Statistics), *ENZYME-linked immunosorbent assay, *BIOLOGICAL products, *SORAFENIB, *XENOGRAFTS, *GENETIC polymorphisms, *REACTIVE oxygen species, *MICE, *CELL lines, *ANIMAL experimentation, *PROTEOMICS, *ONE-way analysis of variance, *DATA analysis software, *HEPATOCELLULAR carcinoma, *INTERLEUKINS

Impact of ashwagandha (Withania somnifera L.) supplementation on serum lipid concentrations and anthropometric parameters in adults with overweight and obesity: a double-blind, placebo-controlled pilot study.

Authors: Ballesteros-Torres, Juan Manuel Vázquez-Aguilar, Alejandra Luzardo-Ocampo, Ivan et al.

Source: Nutrition & Metabolism. 11/7/2025, Vol. 22 Issue 1, p1-12. 12p.

Subject Terms: *PHYTOTHERAPY, *COMPUTER-assisted molecular modeling, *PREPROCEDURAL fasting, *RESEARCH funding, *ACADEMIC medical centers, *PLACEBOS, *BODY mass index, *HYPERLIPIDEMIA, *ANTILIPEMIC agents, *T-test (Statistics), *DATA analysis, *LIPIDS, *STATISTICAL sampling, *BLIND experiment, *PILOT projects, *BODY weight, *PARAMETERS (Statistics), *RANDOMIZED controlled trials, *BIOCHEMISTRY, *PHYTOCHEMICALS, *LDL cholesterol, *AMP-activated protein kinases, *GLYCOPROTEINS, *MANN Whitney U Test, *DESCRIPTIVE statistics, *PLANT extracts, *CONTROL groups, *PRE-tests & post-tests, *WAIST circumference, *ESTERASES, *MATHEMATICAL statistics, *DRUG efficacy, *MEDICINAL plants, *MOLECULAR structure, *ANALYSIS of variance, *STATISTICS, *ANTHROPOMETRY, *COMPARATIVE studies, *TRIGLYCERIDES, *DATA analysis software, *DIETARY supplements, *OBESITY, *NONPARAMETRIC statistics, *EVALUATION, *PHARMACODYNAMICS, *ADULTS

Geographic Terms: MEXICO

Chemical constituents from Calophyllum polyanthum and their biological activity.

Authors: Yang, Yin-Xia Gong, Li-Hua Peng, Fu-Hua et al.

Source: Journal of Asian Natural Products Research. Nov2025, Vol. 27 Issue 11, p1650-1657. 8p.

Subject Terms: *CLINICAL drug trials, *COMPUTER-assisted molecular modeling, *PHENOMENOLOGICAL biology, *FLAVONOIDS, *PLANT stems, *PHYTOCHEMICALS, *PLANT extracts, *CYTOTOXINS, *CELL lines, *MOLECULAR structure, *GLYCOSIDES, *DRUG development, *LEAVES, *ANALYTICAL chemistry, *CHROMATOGRAPHIC analysis, *GLYCOSIDASES

Whole-Genome Sequencing Reveals a Novel GATA2 Mutation in Lower-Grade Glioma: Bioinformatics Analysis of Functional and Therapeutic Implications.

Authors: Handoko Lau, Vincent Susanto, Eka et al.

Source: Cancers. Oct2025, Vol. 17 Issue 20, p3338. 28p.

Subject Terms: *COMPUTER-assisted molecular modeling, *GLIOMAS, *GENOMICS, *RESEARCH funding, *DRUG resistance in cancer cells, *GENETIC markers, *TRANSCRIPTION factors, *TUMOR markers, *TUMOR grading, *DNA, *BIOINFORMATICS, *MOLECULAR structure, *GENETIC mutation, *SEQUENCE analysis

Exenatide, a glucagon-like peptide-1 receptor agonist, may negatively impact bone healing in rats: histopathological, biochemical, and in silico findings.

Authors: Ugur, Fatih Yilmaz, Ibrahim Guner, Ersin et al.

Source: Journal of Orthopaedic Surgery & Research. 10/8/2025, Vol. 20 Issue 1, p1-14. 14p.

Subject Terms: *WOUND healing, *COMPUTER-assisted molecular modeling, *BONES, *BIOLOGICAL models, *PEARSON correlation (Statistics), *BONE regeneration, *INFLAMMATORY mediators, *DATA analysis, *AUTOANALYZERS, *BONE diseases, *ENZYME-linked immunosorbent assay, *EXENATIDE, *BIOCHEMISTRY, *DESCRIPTIVE statistics, *RATS, *EXPERIMENTAL design, *ANIMAL experimentation, *ANALYSIS of variance, *STATISTICS, *STAINS & staining (Microscopy), *CYTOKINES, *DATA analysis software, *HISTOLOGY, *BIOMARKERS

Blumeatin inhibits LPS-induced inflammation of TLR4/NF-κB signaling pathway via targeting TLR4/MD-2.

Authors: Peng, Jun-Chao Qi, Wei-Jin Wang, Hong-Ying et al.

Source: Journal of Asian Natural Products Research. Oct2025, Vol. 27 Issue 10, p1496-1509. 14p.

Subject Terms: *NF-kappa B, *COMPUTER-assisted molecular modeling, *RESEARCH funding, *DATA analysis, *HERBAL medicine, *ENZYME-linked immunosorbent assay, *SURFACE plasmon resonance, *CELLULAR signal transduction, *TREATMENT effectiveness, *DESCRIPTIVE statistics, *IN vivo studies, *PLANT extracts, *LIPOPOLYSACCHARIDES, *ANIMAL experimentation, *WESTERN immunoblotting, *ONE-way analysis of variance, *STATISTICS, *INFLAMMATION, *DATA analysis software, *CELL receptors, *PRECIPITIN tests, *EVALUATION

Virucidal potential of oleuropein identified in Castana sativa shell: insight from in vitro and in silico studies.

Authors: Nouira, Fatma Altayb, Hisham Gharbi, Dorra et al.

Source: International Journal of Environmental Health Research. Oct2025, Vol. 35 Issue 10, p3042-3053. 12p.

Subject Terms: *SEXUALLY transmitted diseases, *COMPUTER-assisted molecular modeling, *DATA analysis, *DESCRIPTIVE statistics, *IMMUNODIAGNOSIS, *PLANT extracts, *ANTIVIRAL agents, *MEDICINAL plants, *HERPESVIRUS diseases, *MOLECULAR structure, *ANALYSIS of variance, *STATISTICS, *DATA analysis software, *BIOLOGICAL assay, *HORSE chestnut, *CELL surface antigens, *PHARMACODYNAMICS

Anti-proliferative and anti-migratory effects of Urtica dioica agglutinin loaded chitosan nanoparticles with hyaluronic acid coating on the CD44-overexpressing prostate cancer cells.

Authors: Heydari, Mohammadkazem Hosseinzadeh Colagar, Abasalt Sabour, Davood

Source: International Journal of Environmental Health Research. Oct2025, Vol. 35 Issue 10, p2929-2943. 15p.

Subject Terms: *COMPUTER-assisted molecular modeling, *IN vitro studies, *WOUND healing, *DATA analysis, *RESEARCH funding, *CELL proliferation, *HYALURONIC acid, *POLYMERASE chain reaction, *PROSTATE tumors, *CELL motility, *DRUG delivery systems, *CELL lines, *GENE expression, *INFRARED spectroscopy, *MEDICINAL plants, *STINGING nettle, *ONE-way analysis of variance, *STATISTICS, *DATA analysis software, *CELL survival, *EXTRACELLULAR matrix, *NANOPARTICLES

Discovery the Mechanism of Qingdi Mixture for Radiation‐Induced Lung Injury Based on Network Pharmacology, Clinical Retrospective Analysis and Experimental Validation.

Authors: Liu, Haoran Yu, Zhuang Lu, Qiancheng et al.

Source: Thoracic Cancer. Oct2025, Vol. 16 Issue 19, p1-21. 21p.

Subject Terms: *CHINESE medicine, *COMPUTER-assisted molecular modeling, *IN vitro studies, *NF-kappa B, *ACUTE diseases, *RADIOTHERAPY, *RESEARCH funding, *LIQUID chromatography-mass spectrometry, *RADIATION injuries, *PHARMACEUTICAL chemistry, *HERBAL medicine, *ENZYME-linked immunosorbent assay, *LUNG injuries, *RETROSPECTIVE studies, *DESCRIPTIVE statistics, *CELLULAR signal transduction, *IN vivo studies, *CHI-squared test, *TREATMENT effectiveness, *MICE, *ANIMAL experimentation, *MEDICAL records, *ACQUISITION of data, *RESEARCH methodology, *CELL death, *WESTERN immunoblotting, *ONE-way analysis of variance, *STAINS & staining (Microscopy), *DATA analysis software, *MALONDIALDEHYDE, *TUMOR necrosis factors, *INTERLEUKINS

Integration of network pharmacology, transcriptomics and single-cell sequencing to explore the effect of Rougan Keli in alleviating liver cirrhosis.

Authors: Jin, Chengbo Ma, Tianle Zhang, Yiheng et al.

Source: Chinese Medicine. 10/2/2025, Vol. 20 Issue 1, p1-20. 20p.

Subject Terms: *CHINESE medicine, *COMPUTER-assisted molecular modeling, *CIRRHOSIS of the liver, *PHENOMENOLOGICAL biology, *RESEARCH funding, *PHARMACEUTICAL chemistry, *HERBAL medicine, *STATISTICAL sampling, *ELECTRON microscopy, *DESCRIPTIVE statistics, *BIOCHEMISTRY, *RATS, *MICE, *EXPERIMENTAL design, *IMMUNOHISTOCHEMISTRY, *GENE expression profiling, *ANIMAL experimentation, *MOLECULAR structure, *WESTERN immunoblotting, *MOLECULAR biology, *COMPARATIVE studies, *SEQUENCE analysis, *THERAPEUTICS

Investigating the Mechanism of Hedysarum Multijugum Maxim in the Treatment of Liver Cancer through Network Pharmacology and Molecular Docking Validation.

Authors: Wang, Nan Tang, Liwen Duan, Ronghui et al.

Source: Oncology. 2025, Vol. 103 Issue 10, p944-962. 18p.

Subject Terms: *CHINESE medicine, *COMPUTER-assisted molecular modeling, *CLINICAL drug trials, *PROTEINS, *RESEARCH funding, *HERBAL medicine, *ANTINEOPLASTIC agents, *PHARMACEUTICAL chemistry, *PHYTOCHEMICALS, *DESCRIPTIVE statistics, *QUERCETIN, *FLAVONOLS, *GENE expression, *BIOINFORMATICS, *MEDICINAL plants, *ONCOGENES, *MOLECULAR structure, *DATA analysis software, *DRUG development, *HEPATOCELLULAR carcinoma, *ALGORITHMS, *ANALYTICAL chemistry, *PHARMACODYNAMICS

Neuroprotective Role of Eupalitin in Streptozotocin-Induced Diabetic Rats: In Silico and In Vivo Studies.

Authors: Shukla, Sunil Shukla, Shipra Sharma, Sunil et al.

Source: Planta Medica. Oct2025, Vol. 91 Issue 12, p664-675. 12p.

Subject Terms: *NEUROPROTECTIVE agents, *COMPUTER-assisted molecular modeling, *ACADEMIC medical centers, *DATA analysis, *FLAVONOIDS, *TWO-way analysis of variance, *ENZYME-linked immunosorbent assay, *IN vivo studies, *OXIDATIVE stress, *DESCRIPTIVE statistics, *RATS, *EXPERIMENTAL design, *BLOOD sugar, *MEMORY, *ANIMAL experimentation, *ONE-way analysis of variance, *STATISTICS, *DIABETES, *ACETYLCHOLINESTERASE, *PHARMACODYNAMICS

Geographic Terms: INDIA

Nitidine Isolated from the Bark of Zanthoxylum myriacanthum and its Effects on NTERA-2 Cancer Stem Cells.

Authors: Phuong, Trieu Ha Quan, Pham Minh Bach, Pham Cao et al.

Source: Planta Medica. Oct2025, Vol. 91 Issue 12, p676-689. 14p.

Subject Terms: *COMPUTER-assisted molecular modeling, *LYSOSOMES, *FLOW cytometry, *IN vitro studies, *ALKALOIDS, *T-test (Statistics), *RESEARCH funding, *ANTINEOPLASTIC agents, *CELL proliferation, *APOPTOSIS, *IMMUNODIAGNOSIS, *DESCRIPTIVE statistics, *BARK, *PLANT extracts, *CELL lines, *CELL culture, *MOLECULAR structure, *STEM cells, *COMPARATIVE studies, *DATA analysis software, *GERM cell tumors, *CELL surface antigens, *IMMUNOBLOTTING, *PHARMACODYNAMICS

Geographic Terms: CHINA

Mechanistic Exploration of Carpobrotus edulis Metabolites in Type 2 Diabetes Intervention Through Integrated Computational Approaches.

Authors: Lukman, Halimat Yusuf Rampadarath, Athika Amoo, Stephen et al.

Source: BioMed Research International. 9/24/2025, Vol. 2025, p1-23. 23p.

Subject Terms: *PHYTOTHERAPY, *COMPUTER-assisted molecular modeling, *GENETIC research, *DATA mining, *GENOMICS, *INSULIN sensitivity, *PROTEIN kinases, *CELL membranes, *RESEARCH funding, *PHARMACEUTICAL chemistry, *FLAVONOIDS, *APOPTOSIS, *CELLULAR signal transduction, *METABOLITES, *ESTROGEN receptors, *BLOOD sugar, *CARBOCYCLIC acids, *TYPE 2 diabetes, *MOLECULAR structure, *DRUG interactions, *MOLECULAR biology

Exploring the Mechanism of Anemarrhena asphodeloides in the Treatment of Osteoporosis Based on Network Pharmacology, Molecular Docking, and Mendelian Randomization.

Authors: Huang, Tao Li, Shihao Wen, Yuxin et al.

Source: BioMed Research International. 9/22/2025, Vol. 2025, p1-17. 17p.

Subject Terms: *CHINESE medicine, *COMPUTER-assisted molecular modeling, *BIOLOGICAL models, *DATABASES, *VASCULAR endothelial growth factors, *RESEARCH funding, *RADIOIMMUNOASSAY, *T-test (Statistics), *BONE regeneration, *BONE density, *PHARMACEUTICAL chemistry, *MENDELIAN randomization, *COMPUTED tomography, *TREATMENT effectiveness, *CELLULAR signal transduction, *IN vivo studies, *DESCRIPTIVE statistics, *PLANT extracts, *BIOINFORMATICS, *RATS, *GENE expression, *ANIMAL experimentation, *MOLECULAR structure, *WESTERN immunoblotting, *OXIDOREDUCTASES, *DENSITOMETRY, *ONE-way analysis of variance, *METABOLISM, *OSTEOPOROSIS, *DATA analysis software, *SEQUENCE analysis, *SENSITIVITY & specificity (Statistics)

Geographic Terms: CHINA

Ginsenoside Rb1 attenuates erythropoietin-exacerbated vascular calcification in chronic kidney disease through BMP2-dependent Smad1/5/9 inhibition.

Authors: Li, Xunjia Xu, Zhixin Li, Ying et al.

Source: CytoJournal. 9/19/2025, Vol. 22, p1-18. 18p.

Subject Terms: *IN vitro studies, *COMPUTER-assisted molecular modeling, *CARRIER proteins, *CREATININE, *PHOSPHORUS, *DATA analysis, *STATISTICAL significance, *RESEARCH funding, *ERYTHROPOIETIN, *HEMOGLOBINS, *CALCINOSIS, *CELLULAR signal transduction, *IN vivo studies, *FLUORESCENT antibody technique, *REVERSE transcriptase polymerase chain reaction, *DESCRIPTIVE statistics, *CHRONIC kidney failure, *BONE morphogenetic proteins, *RATS, *CALCIUM, *ANIMAL experimentation, *WESTERN immunoblotting, *ONE-way analysis of variance, *STATISTICS, *GINSENG, *STAINS & staining (Microscopy), *DATA analysis software, *PRECIPITIN tests

In Silico Investigation of Phytochemicals From Clinically Tested Herbal Extracts as Potential Dihydrofolate Reductase Inhibitors for Buruli Ulcer.

Authors: Mohamed, Alkhair Adam Khalil Woasiedem, Tamekloe Appiah-Ofori, Philip Collins et al.

Source: BioMed Research International. 9/3/2025, Vol. 2025, p1-22. 22p.

Subject Terms: *COMPUTER-assisted molecular modeling, *DRUG toxicity, *DATA analysis, *HEPATOTOXICOLOGY, *METHOTREXATE, *PHYTOCHEMICALS, *PLANT extracts, *MUTAGENICITY testing, *MEDICINAL plants, *FOLIC acid antagonists, *STATISTICS, *DEEP learning, *MOLECULAR structure, *CARDIOTOXICITY, *TRIMETHOPRIM, *FACTOR analysis, *BURULI ulcer, *PHARMACODYNAMICS

High-Intensity Interval Training Combined with Glycine Supplementation Drives Ferroptosis Resistance to Counteract Skeletal Muscle Atrophy in Aging Mice.

Authors: NI, PIN-SHI JIA, MENG-MENG HE, JIA-HAN et al.

Source: Medicine & Science in Sports & Exercise. Sep2025, Vol. 57 Issue 9, p1852-1865. 14p.

Subject Terms: *COMPUTER-assisted molecular modeling, *SKELETAL muscle, *DATA analysis, *EXERCISE therapy, *HIGH-intensity interval training, *CELLULAR signal transduction, *DESCRIPTIVE statistics, *MICE, *IMMUNOHISTOCHEMISTRY, *AGING, *GLYCINE, *ANIMAL experimentation, *ANALYSIS of variance, *STATISTICS, *WESTERN immunoblotting, *MUSCULAR atrophy, *DATA analysis software, *DIETARY supplements

In Silico and In Vitro Evaluation of δ-cadinene from Decatropis bicolor as a Selective Inhibitor of Human Cell Adhesion and Invasion Proteins.

Authors: Reyes-Vidal, Iannel Tepale-Ledo, Ivan Rivera, Gildardo et al.

Source: Cancers. Sep2025, Vol. 17 Issue 17, p2839. 34p.

Subject Terms: *THERAPEUTIC use of essential oils, *COMPUTER-assisted molecular modeling, *COMPUTER simulation, *IN vitro studies, *CLINICAL drug trials, *CELL migration inhibition, *RESEARCH funding, *CANCER invasiveness, *DATA analysis, *ESSENTIAL oils, *CELL physiology, *BREAST tumors, *CELL adhesion molecules, *APOPTOSIS, *ANTINEOPLASTIC agents, *TWO-way analysis of variance, *TERPENES, *DESCRIPTIVE statistics, *PHYTOCHEMICALS, *GLYCOPROTEINS, *PLANT extracts, *BIOINFORMATICS, *CELL lines, *QUERCETIN, *FIBRONECTINS, *MATRIX metalloproteinases, *ONE-way analysis of variance, *STATISTICS, *DATA analysis software, *CELL survival, *CHEMICAL inhibitors