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