A new compound, 3′‐(1‐benzyl‐5‐methyl‐1H‐1,2,3‐triazole‐4‐carbonyl)‐1′‐methyl‐4′‐phenyl‐2H‐spiro[acenaphthylene‐1,2′‐pyrrolidin]‐2‐one (BTANP), was prepared, analyzed by Single Crystal X‐ray Diffraction (SCXRD), and investigated spectroscopically, which includes NMR, FT‐IR/Raman, UV–Vis, and fluorescence studies. All the computations have been made with the resource of density functional theory (DFT) (B3LYP/6‐311G [d,p]) and compared with the measured values. The vibrational assignments with potential energy distribution (PED) percentages were figured out using the VEDA4 program. The computed 1H‐NMR and 13C‐NMR chemical shifts were acquired using the gauge invariant atomic orbital (GIAO) technique and were contrasted with determined records. The computed electronic (NBO, NLO, HOMO‐LUMO, chemical reactivity descriptors) and thermodynamic properties were also scrutinized and elucidated. The BTANP was evaluated for antimicrobial activity toward few bacterial and fungal strains and was also compared with standard drugs. In addition, molecular docking mockups were executed on BTANP against topoisomerase II gyrase and human lanosterol 14 α‐demethylase enzymes.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.