Megha

Triazine-Sulfonamide Hybrids: Synthesis, Antimicrobial Evaluation and In silico Investigation of their Potential Interaction with Dihydrofolate Reductase (DHFR)

Molecular dynamics simulations confirmed the dynamic stability and structural integrity of the top performing ligand DHFR complexes under simulated physiological conditions and DFT calculations provided insight into the frontier molecular orbitals and chemical reactivity descriptors, supporting the electronic stability...