Works matching DE "COMPUTER-assisted molecular modeling"
Results: 746
A comparative study of the essential oil extracts of Centaurea alexanderina different parts: GC-MS analysis, antimicrobial, antioxidant, and anti-hyperglycemic activities.
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- BMC Complementary Medicine & Therapies, 2025, v. 25, n. 1, p. 1, doi. 10.1186/s12906-025-04805-1
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The Multi-Target Action Mechanism for the Anti-Periodontitis Effect of Astragali radix Based on Bioinformatics Analysis and In Vitro Verification.
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- Nutrients, 2025, v. 17, n. 4, p. 627, doi. 10.3390/nu17040627
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In Silico Study of the Potential of Brazilein Sappan Wood as a Beta-Lactamase Inhibitor against Extended-Spectrum Beta-Lactamase-Encoding Genes.
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- Malaysian Journal of Medical Sciences, 2024, v. 31, n. 3, p. 107, doi. 10.21315/mjms2024.31.3.7
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Hypolipidaemic and Insulin Secretagogue Activities of (R)-(-)-Carvone.
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- Malaysian Journal of Medical Sciences, 2020, v. 27, n. 6, p. 39, doi. 10.21315/mjms2020.27.6.5
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Immune Infiltration in Atherosclerosis is Mediated by Cuproptosis-Associated Ferroptosis Genes.
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- Cardiovascular Innovations & Applications (CVIA), 2022, v. 7, n. 1, p. 1, doi. 10.15212/CVIA.2023.0003
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Study on the Mechanism of Acori Graminei Rhizoma in the Treatment of Alzheimer's Disease Based on Network Pharmacology and Molecular Docking.
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- BioMed Research International, 2021, p. 1, doi. 10.1155/2021/5418142
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In Silico Screening of Marine Compounds as an Emerging and Promising Approach against Estrogen Receptor Alpha-Positive Breast Cancer.
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- BioMed Research International, 2021, p. 1, doi. 10.1155/2021/9734279
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α-Amylase Inhibitory Activity of Catunaregam spinosa (Thunb.) Tirveng.: In Vitro and In Silico Studies.
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- BioMed Research International, 2021, p. 1, doi. 10.1155/2021/4133876
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3D-QSAR Studies of 1,2,4-Oxadiazole Derivatives as Sortase A Inhibitors.
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- BioMed Research International, 2021, p. 1, doi. 10.1155/2021/6380336
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Research on the Mechanism of Guizhi to Treat Nephrotic Syndrome Based on Network Pharmacology and Molecular Docking Technology.
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- BioMed Research International, 2021, p. 1, doi. 10.1155/2021/8141075
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Combining Network Pharmacology with Molecular Docking for Mechanistic Research on Thyroid Dysfunction Caused by Polybrominated Diphenyl Ethers and Their Metabolites.
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- BioMed Research International, 2021, p. 1, doi. 10.1155/2021/2961747
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Identification of Peptides as Novel Inhibitors to Target IFN-γ, IL-3, and TNF-α in Systemic Lupus Erythematosus.
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- BioMed Research International, 2021, p. 1, doi. 10.1155/2021/1124055
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Pharmacological Mechanism of Danggui-Sini Formula for Intervertebral Disc Degeneration: A Network Pharmacology Study.
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- BioMed Research International, 2021, p. 1, doi. 10.1155/2021/5165075
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Cytotoxic and Antifungal Amides Derived from Ferulic Acid: Molecular Docking and Mechanism of Action.
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- BioMed Research International, 2021, p. 1, doi. 10.1155/2021/3598000
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Exploring the Molecular Mechanism of Action of Yinchen Wuling Powder for the Treatment of Hyperlipidemia, Using Network Pharmacology, Molecular Docking, and Molecular Dynamics Simulation.
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- BioMed Research International, 2021, p. 1, doi. 10.1155/2021/9965906
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Study on the Mechanism of Liuwei Dihuang Pills in Treating Parkinson's Disease Based on Network Pharmacology.
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- BioMed Research International, 2021, p. 1, doi. 10.1155/2021/4490081
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Exploring Molecular Mechanisms Involved in the Development of the Depression-Like Phenotype in Interleukin-18-Deficient Mice.
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- BioMed Research International, 2021, p. 1, doi. 10.1155/2021/9975865
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Network Pharmacology-Based and Molecular Docking-Based Analysis of Suanzaoren Decoction for the Treatment of Parkinson's Disease with Sleep Disorder.
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- BioMed Research International, 2021, p. 1, doi. 10.1155/2021/1752570
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Probing the Peculiarity of EhRabX10, a pseudoRab GTPase, from the Enteric Parasite Entamoeba histolytica through In Silico Modeling and Docking Studies.
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- BioMed Research International, 2021, p. 1, doi. 10.1155/2021/9913625
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Green Biosynthesis, Antioxidant, Antibacterial, and Anticancer Activities of Silver Nanoparticles of Luffa acutangula Leaf Extract.
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- BioMed Research International, 2021, p. 1, doi. 10.1155/2021/5125681
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Network Pharmacology-Based Identification of Potential Targets of Lonicerae japonicae Flos Acting on Anti-Inflammatory Effects.
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- BioMed Research International, 2021, p. 1, doi. 10.1155/2021/5507003
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Molecular Docking and Simulation Studies of Antidiabetic Agents Devised from Hypoglycemic Polypeptide-P of Momordica charantia.
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- BioMed Research International, 2021, p. 1, doi. 10.1155/2021/5561129
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A Network Pharmacology and Molecular Docking Strategy to Explore Potential Targets and Mechanisms Underlying the Effect of Curcumin on Osteonecrosis of the Femoral Head in Systemic Lupus Erythematosus.
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- BioMed Research International, 2021, p. 1, doi. 10.1155/2021/5538643
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Network Pharmacology and Molecular Docking-Based Prediction of the Mechanism of Qianghuo Shengshi Decoction against Rheumatoid Arthritis.
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- BioMed Research International, 2021, p. 1, doi. 10.1155/2021/6623912
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Molecular Mechanism of Jinchan Oral Liquid in the Treatment of Children with Respiratory Syncytial Virus Pneumonia Based on Network Pharmacology and Molecular Docking Technology.
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- BioMed Research International, 2021, p. 1, doi. 10.1155/2021/6471400
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3D-QSAR-Based Pharmacophore Modeling, Virtual Screening, and Molecular Docking Studies for Identification of Tubulin Inhibitors with Potential Anticancer Activity.
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- BioMed Research International, 2021, p. 1, doi. 10.1155/2021/6480804
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Exploring the Pharmacological Mechanisms of Tripterygium wilfordii Hook F against Cardiovascular Disease Using Network Pharmacology and Molecular Docking.
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- BioMed Research International, 2021, p. 1, doi. 10.1155/2021/5575621
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Combining Well-Tempered Metadynamics Simulation and SPR Assays to Characterize the Binding Mechanism of the Universal T-Lymphocyte Tetanus Toxin Epitope TT830-843.
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- BioMed Research International, 2021, p. 1, doi. 10.1155/2021/5568980
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An Updated Review of Computer-Aided Drug Design and Its Application to COVID-19.
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- BioMed Research International, 2021, p. 1, doi. 10.1155/2021/8853056
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Virtual Screening of Phytochemicals by Targeting HR1 Domain of SARS-CoV-2 S Protein: Molecular Docking, Molecular Dynamics Simulations, and DFT Studies.
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- BioMed Research International, 2021, p. 1, doi. 10.1155/2021/6661191
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In Silico Characterization of Growth Differentiation Factors as Inhibitors of TNF-Alpha and IL-6 in Immune-Mediated Inflammatory Disease Rheumatoid Arthritis.
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- BioMed Research International, 2021, p. 1, doi. 10.1155/2021/5538535
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Immunoinformatics and Molecular Docking Studies Predicted Potential Multiepitope-Based Peptide Vaccine and Novel Compounds against Novel SARS-CoV-2 through Virtual Screening.
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- BioMed Research International, 2021, p. 1, doi. 10.1155/2021/1596834
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In vitro profiling and functional assessments of the anti‐diabetic capacity of phenolic‐rich extracts of Bulbine natalensis and Bulbine frutescens.
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- Diabetic Medicine, 2023, v. 40, n. 2, p. 1, doi. 10.1111/dme.14770
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Novel prophylactic and therapeutic multi-epitope vaccine based on Ag85A, Ag85B, ESAT-6, and CFP-10 of Mycobacterium tuberculosis using an immunoinformatics approach.
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- Osong Public Health & Research Perspectives, 2024, v. 15, n. 4, p. 286, doi. 10.24171/j.phrp.2024.0026
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Immunoinformatics approach for design novel multiepitope prophylactic and therapeutic vaccine based on capsid proteins L1 and L2 and oncoproteins E6 and E7 of human papillomavirus 16 and human papillomavirus 18 against cervical cancer.
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- Osong Public Health & Research Perspectives, 2024, v. 15, n. 4, p. 307, doi. 10.24171/j.phrp.2024.0013
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In vitro and in silico cholinesterase inhibitory and antioxidant effects of essential oils and extracts of two new Salvia fruticosa mill. cultivars (Turgut and Uysal) and GC-MS analysis of the essential oils.
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- International Journal of Environmental Health Research, 2024, v. 34, n. 2, p. 674, doi. 10.1080/09603123.2022.2163988
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Potential mechanism of Taohong Siwu Decoction in preventing and treating postoperative delirium in intertrochanteric fracture patients based on retrospective analysis and network pharmacology.
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- Journal of Orthopaedic Surgery & Research, 2024, v. 19, p. 1, doi. 10.1186/s13018-024-04854-1
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Potential mechanism of Taohong Siwu Decoction in preventing and treating postoperative delirium in intertrochanteric fracture patients based on retrospective analysis and network pharmacology.
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- Journal of Orthopaedic Surgery & Research, 2024, v. 19, n. 1, p. 1, doi. 10.1186/s13018-024-04854-1
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Artificial intelligence and geriatric medicine: New possibilities and consequences.
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- Journal of the American Geriatrics Society, 2023, v. 71, n. 6, p. 2028, doi. 10.1111/jgs.18334
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Identification and validation of autophagy-related genes influenced by paris polyphylla in tongue cancer using network pharmacology.
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- BMC Oral Health, 2024, v. 24, n. 1, p. 1, doi. 10.1186/s12903-024-04784-8
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Mechanism of action of Coptidis Rhizome in treating periodontitis based on network pharmacology and in vitro validation.
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- BMC Oral Health, 2024, v. 24, n. 1, p. 1, doi. 10.1186/s12903-024-04311-9
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Ropinirole suppresses LPS-induced periodontal inflammation by inhibiting the NAT10 in an ac4C-dependent manner.
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- BMC Oral Health, 2024, v. 24, n. 1, p. 1, doi. 10.1186/s12903-024-04250-5
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Newly discovered clouting interplay between matrix metalloproteinases structures and novel quaternary Ammonium K21: computational and in-vivo testing.
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- BMC Oral Health, 2024, v. 24, n. 1, p. 1, doi. 10.1186/s12903-024-04069-0
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Periodontal ligament stem cell-derived exosome-loaded Emodin mediated antimicrobial photodynamic therapy against cariogenic bacteria.
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- BMC Oral Health, 2024, v. 24, n. 1, p. 1, doi. 10.1186/s12903-024-04062-7
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OpenMM 7: Rapid development of high performance algorithms for molecular dynamics.
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- PLoS Computational Biology, 2017, v. 13, n. 7, p. 1, doi. 10.1371/journal.pcbi.1005659
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Identification Biomarkers and Molecular Mechanisms Involved in Lung Transplant Rejection, and Drug Repurposing: A Systems Biology Study.
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- Journal of Advances in Medical & Biomedical Research, 2023, v. 31, n. 149, p. 525, doi. 10.30699/jambs.31.149.525
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ATP-Binding Cassette Transporters Mediated Chemoresistance in MCF-7 Cells: Modulation by PhTAD-Substituted Dihydropyrrole Compounds.
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- Ahi Evran Medical Journal, 2022, v. 6, n. 1, p. 77, doi. 10.46332/aemj.896830
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In Silico Analysis of Ivermectin Interaction with NF-κB, MAPK10, and MAPK14 Inflammatory Agents as a Candidate for Treatment of COVID-19 Disease.
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- Journal of Inflammatory Diseases, 2023, v. 27, n. 2, p. 1, doi. 10.69107/jid-150908
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Ginsenoside Rg3 attenuates myocardial ischemia/reperfusion-induced ferroptosis via the keap1/Nrf2/GPX4 signaling pathway.
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- BMC Complementary Medicine & Therapies, 2024, v. 24, n. 1, p. 1, doi. 10.1186/s12906-024-04492-4
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Catechin-Induced changes in PODXL, DNMTs, and miRNA expression in Nalm6 cells: an integrated in silico and in vitro approach.
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- BMC Complementary Medicine & Therapies, 2024, v. 24, n. 1, p. 1, doi. 10.1186/s12906-024-04521-2
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