Elaborated molecular structure, molecular docking and vibrational spectroscopic investigation of N-((4-aminophenyl)sulfonyl)benzamide with Density functional theory

Abstract

Abstract The molecule N-((4-aminophenyl)sulfonyl)benzamide was optimized by making use of density functional theory (DFT) with 6-311++G(d,p) basis set. The vibrational frequency and potential energy distribution (PED) of the title compound were calculated and compared with experimental calculations. By using DFT method, the reactivity nature of the molecule was characterized, like as Local reactivity descriptor, Natural bond orbital with a basis set of 6-311++G(d,p), Frontier molecular orbital (FMOs), etc. The electronic properties for HOMO-LUMO, UV-Vis and MEP maps were contemplated by IEFPCM model with various solvation impacts which depends on TD-DFT ((B3LYP for HOMO-LUMO, MEP and M062X for UV)/6-311++G(d,p)) strategies. The Molecular docking analysis reveals the inhibitory nature of title molecule with Aspergillus Niger a fungal protein, SARS CoV-1 and SARS CoV-2 viral proteins. Hence, the present study reveals that the title compound has structural behavior and bioactive (antifungal and antiviral) nature.