Virtual screening and molecular dynamics simulation studies to predict the binding of Sisymbrium irio L. derived phytochemicals against Staphylococcus aureus dihydrofolate reductase (DHFR)

The discovery of antibiotics initiated the era drug innovation and implementation for human animal health. Very soon, antibiotic resistance started evolving due to over-prescription heavy usage drugs leading deleterious side effects. However, using plant extracts or medicinal plants has emerged as a new approach dealing with current problem. One such Sisymbrium irio L. is widely used in Unani therapy an antimicrobial, analgesic, antipyretic, antioxidant, anti-inflammatory, hepatoprotective, bronchoprotective etc. phytochemicals extracted from aerial part have been natural compound library screened against well-known anti-bacterial target Dihydrofolate reductase (DHFR) enzyme Staphylococcus aureus. top two lower docking score along positive control were subjected molecular dynamics (MD) simulation studies examine stabilities complexes over 100 ns, followed by binding free energy estimation. Root Mean Square Deviation (RMSD), Fluctuation (RMSF) Radius Gyration (Rg) yielded established results throughout MD run. Moreover, derived exhibited values than that can be tested its vitro efficacy, further optimization attain potent therapeutic S. Taken together, present study suggests promising stable results, strong affinity no