Identification of Potential Phytocompounds Against Multidrug-Resistant Tuberculosis (MDR TB) and Methicillin-Resistant Staphylococcus aureus (MRSA): In Silico Approaches

A serious concern to world health is the quick rise of methicillin-resistant Staphylococcus aureus (MRSA) and multidrug-resistant tuberculosis (MDR-TB). Due to the emergence of resistance, conventional antibiotics are becoming less and less effective, which calls for the creation of new therapeutic medicines. In order to find possible phytocompounds from medicinal plants with antibacterial action, the current study used an integrated in-silico drug discovery approach. The Protein Data Bank provided validated protein targets, whereas PubChem and ChEMBL provided phytochemicals. Auto Dock Vina and Schrödinger Glide were used for high-throughput molecular docking, and GROMACS was used for molecular dynamics simulations. Drug-likeness and pharmacokinetic characteristics were assessed using pharmacophore modeling and ADMET prediction. The investigation found interesting phytocompounds with stable protein-ligand interactions and high binding affinities.