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2026
Synthesis and Evaluation of Anti-Inflammatory and Anti-Nociceptive Potential of Novel Acyl Hydrazone Derivatives of Ketoprofen using DFT, Virtual Screening, MD Simulation and Binding Free Energy Calculations
Journal of Computational Biophysics and Chemistry
2025
AI-enhanced virtual screening approach to hit identification for GluN1/GluN3A NMDA receptor
Acta Pharmacologica Sinica
2025
Integration of metabolomics and chemometrics with in-silico and in-vitro approaches to unravel SARS-Cov-2 inhibitors from South African plants
PLOS ONE
2025
In Vivo Screening and In Silico Structure-Based Characterization of Synthesized Oxadiazole Derivatives with Potential Anticonvulsant Activity
Chemistry Africa
2025
Network pharmacology, molecular docking and molecular dynamics simulation of chalcone scaffold-based compounds targeting breast cancer receptors
Journal of Biomolecular Structure and Dynamics
2025
Identifying Exifone as a Dual-Target Agent Targeting Both SARS-CoV-2 3CL Protease and the ACE2/S-RBD Interaction Among Clinical Polyphenolic Compounds
International Journal of Molecular Sciences
2025
Natural Compounds from Dillenia indica Target Hormonal and Non‐Hormonal Receptors in Triple‐Negative Breast Cancer: A Computational Analysis
ChemistrySelect
2025
Investigating the Endocrine Disruption Potential of Sclareol through Docking and Molecular Dynamics Simulation Methods
Mathematical Biology and Bioinformatics
2024
Targeting SARS-CoV-2 main protease: a comprehensive approach using advanced virtual screening, molecular dynamics, and in vitro validation
Virology Journal
2024
Identification of South African Plant-Based Bioactive Compounds as Potential Inhibitors against the SARS-CoV-2 Receptor
Pharmaceuticals
2024
Machine learning–enabled virtual screening indicates the anti-tuberculosis activity of aldoxorubicin and quarfloxin with verification by molecular docking, molecular dynamics simulations, and biological evaluations
Briefings in Bioinformatics
2024
Potential inhibition of SARS-CoV-2 infection and its mutation with the novel geldanamycin analogue: Ignaciomycin
Arabian Journal of Chemistry
2024
Biological evaluation, molecular modeling and dynamic simulation of IDQ bulk and IDQNPs: Organo nano-bio interface in the medical field
Journal of Molecular Structure
2024
Identification of Potential Hits against Fungal Lysine Deacetylase Rpd3 via Molecular Docking, Molecular Dynamics Simulation, DFT, In-Silico ADMET and Drug-Likeness Assessment
Chemistry Africa
2024
Discovery of Substituted 2-oxoquinolinylthiazolidin-4-one Analogues as Potential EGFRK Inhibitors in Lung Cancer Treatment
Drug Research
2024
In-silico bioprospecting of secondary metabolites from endophytic Streptomyces spp. against Magnaporthe oryzae, a cereal killer fungus
3 Biotech
2024
In silico and in vitro analyses of a novel FoxO1 agonist reducing Aβ levels via downregulation of BACE1
CNS Neuroscience & Therapeutics
2024
Unraveling modulation effects on albumin synthesis and inflammation by Striatin, a bioactive protein fraction isolated from Channa striata: In silico proteomics and in vitro approaches
Heliyon
2023
Computational Exploration of Anti-cancer Potential of Flavonoids against Cyclin-Dependent Kinase 8: An In Silico Molecular Docking and Dynamic Approach
ACS Omega
2023
Identification of small molecules as potential inhibitors of interleukin 6: a multi-computational investigation
Molecular Diversity
2023
Repurposing and computational design of PARP inhibitors as SARS-CoV-2 inhibitors
Scientific Reports
2023
Quercetin and AMPK: A Dynamic Duo in Alleviating MG-Induced Inflammation via the AMPK/SIRT1/NF-κB Pathway
Molecules
2023
Exploring the Novel Anticonvulsant Phytochemicals from Glycyrrhiza glabra: An In Silico Approach
ChemistrySelect
2023
Discovery of phyto-compounds as novel inhibitors against NDM-1 and VIM-1 protein through virtual screening and molecular modelling
Journal of Biomolecular Structure and Dynamics
2023
Exploring biogenic chalcones as DprE1 inhibitors for antitubercular activity via in silico approach
Journal of Molecular Modeling
2023
Computational biophysics approach towards the discovery of multi-kinase blockers for the management of MAPK pathway dysregulation
Molecular Diversity
2023
Pharmacophore-based virtual screening of ZINC database, molecular modeling and designing new derivatives as potential HDAC6 inhibitors
Molecular Diversity
2023
In silicoapproach identified benzoylguanidines as SARS-CoV-2 main protease (Mpro) potential inhibitors
Journal of Biomolecular Structure and Dynamics
2023
Herbal combinations against COVID-19: A network pharmacology, molecular docking and dynamics study
Journal of Integrative Medicine
2023
Investigating the Binding Efficacy of Snake Venom Proteins as GLP-1 Analogs for Diabetes mellitus Management: An In silico Study
Oriental Journal Of Chemistry
2022
Virtual screening of lead compounds for the treatment of Alzheimer’s disease based on multi-target strategy
Molecular Simulation
2022
Structural interactions of phytoconstituent(s) from cinnamon, bay leaf, oregano, and parsley with SARS‐CoV ‐2 nucleocapsid protein: A comparative assessment for development of potential antiviral nutraceuticals
Journal of Food Biochemistry
2022
Revealing the Potency of Natural Compounds as Dual Kinase Blockers by Structure-Based Modeling and Extensive MD Simulation Strategy
Journal of Computational Biophysics and Chemistry
2022
Oxidative Stress‐Related Mechanisms in SARS‐CoV‐2 Infections
Oxidative Medicine and Cellular Longevity
2021
Molecular docking and dynamic simulation of conserved B cell epitope of SARS-CoV-2 glycoprotein Indonesian isolates: an immunoinformatic approach
F1000Research
2021
Potential Drugs Against COVID-19 Revealed By Gene Expression profile, Molecular Docking and Molecular Dynamic Simulation
Future Virology
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