Synthesis, Structural Characterizations, and Quantum Chemical Investigations on 1-(3-Methoxy-phenyl)-3-naphthalen-1-yl-propenone
Prakashgouda G. Patil, Raveendra Melavanki, Shivaraj B. Radder, Raviraj Kusanur, Chidanandayya S. Hiremath, N.R. Patil, Sudhir M. Hiremath
Abstract
C) analysis is conducted by the GIAO method for its structural characterization and compared with experimental chemical shifts. The experimental UV-vis spectrum is obtained in the dimethyl sulfoxide solvent and compared with the theoretically computed spectrum by the time-dependent DFT method. In addition to these studies, other analyses such as nonlinear optical, natural bonds orbital, frontier molecular orbital, molecular electrostatic potential, and NCI have been conducted to understand the nature of the molecule. The title molecule is docked and also the drug-likeness, ADMET studies were carried out. The RBD domain bound to the ACE2 receptor during the fusion makes spike glycoprotein an elusive therapeutic target in SARS-CoV-2 infection.