Crystal Structure Investigation, DFT Calculations, Molecular Dynamic Study of a New Imidazole as a Potent Inhibitor of Microbial Hormone‐Sensitive Lipase‐ E53

The conformation of a new imidazole derivative ( BMPI ) was investigated using single‐crystal X‐ray and DFT computations. The asymmetric crystal of BMPI consisted of two separate structures with slightly different conformational arrangements of atoms. Electronic skeleton calculations were carried out to explore the electronic, optical, and surface topology. Quantum theory of atoms in molecules (QTAIM) and noncovalent interaction (NCI) analyses disclosed the presence of hydrogen bonding and van der Waals (vdW) interactions. Orbital analysis and natural population analysis (NPA) were employed to obtain orbital energies and charge transfer phenomena within the structure. Ab initio molecular dynamics (AIMD) simulations were used to observe conformational and thermodynamic stability at 298 and 400 K during 1000 femtoseconds. The values of polarizability and hyperpolarizability ( β o ) indicate the presence of strong polarization and, subsequently, the nonlinear optical (NLO) potential of the BMPI molecule. Additionally, Hirshfeld surface analysis unveils the crucial role of H—H and C—H interactions in stabilizing the supramolecular assembly. Dispersion energy has a significant contribution to total interaction energy for energy framework analysis. Microbial hormone‐sensitive lipase–E53 was the best target based on the structure–activity evaluation with molecular dynamics calculations used to recognize the interactions better.