Publications

(2025). Computational screening of natural products as tryptophan 2,3-dioxygenase inhibitors: Insights from CNN-based QSAR, molecular docking, ADMET, and molecular dynamics simulations. Journal Article.
(2025). Virtual Screening and Identification of Natural Molecules as Promising Quorum Sensing Inhibitors against Pseudomonas aeruginosa. Journal Article.
(2024). Computational Investigation of Phytochemicals from Aloysia citriodora as Drug Targets for Parkinson’s Disease-Associated Proteins. Journal Article.
(2024). Metal and Metal Oxide Nanoparticles: Computational Analysis of Their Interactions and Antibacterial Activities Against Pseudomonas aeruginosa. Journal Article.
(2024). Computational exploration of acefylline derivatives as MAO-B inhibitors for Parkinson’s disease: insights from molecular docking, DFT, ADMET, and molecular dynamics approaches. Journal Article.
(2024). In silico Discovery of Dual Ligands Targeting MAO-B and AA2AR from African Natural Products Using Pharmacophore Modelling, Molecular Docking, and Molecular Dynamics Simulations. Journal Article.
(2024). Identification of Natural Inhibitors of SARS-CoV-2 Main Protease (Mpro) via Structure-Based Virtual Screening and Molecular Dynamics Simulations. Journal Article.
(2024). Dendrobium nobile alkaloids modulate calcium dysregulation and neuroinflammation in Alzheimer's disease: A bioinformatic analysis. Journal Article.
(2024). Antibiotic discovery with artificial intelligence for the treatment of Acinetobacter baumannii infections. Journal Article.
(2023). Identification of novel dual acting ligands targeting the adenosine A2A and serotonin 5-HT1A receptors. Journal Article.