Structure investigation, spectral characterization, electronic properties, and antimicrobial and molecular docking studies of 3′‐(1‐benzyl‐5‐methyl‐1H‐1,2,3‐triazole‐4‐carbonyl)‐1′‐methyl‐4′‐phenyl‐2H‐spiro[acenaphthylene‐1,2′‐pyrrolidine]‐2‐one

Abstract

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.