Conformational stability, quantum computational, spectroscopic, molecular docking and molecular dynamic simulation study of 2-hydroxy-1-naphthaldehyde

Abstract

Experimental FTIR, NMR and UV-visible spectrum analyses were used to describe the title compound 2-Hydroxy-1-Naphthaldehyde. The optimized molecular geometry and vibrational wave numbers were determined by using the DFT approach and B3LYP/6-311++G(d, p) basis set. VEDA was used to determine the vibrational assignments. The GIAO technique was used to compute carbon and proton NMR chemical shifts in CDCl3. The most reactive location of the 2H1NA molecule, according to MEP map analysis, is the site containing the oxygen atom. TD-DFT approach was used to produce the theoretical UV-visible spectrum in MeOH and gas phase. HOMO-LUMO and Donor-Acceptor (NBO) interactions were investigated for the title compound. In addition, nonlinear optical characteristics, ELF and Fukui activity were investigated. Temperature-dependent thermodynamic characteristics were also computed. The 3D intermolecular interactions of the crystal surface were characterised using Hirshfeld surface analysis, whereas the 2D interactions were explained using fingerprint plots. 2H1NA was stabilized by the development of H—H/H—C/H—O contacts. The bioactive probability of the title molecule was theoretically demonstrated by computing the electrophilicity index. In a biological study six different receptors, molecular docking was performed to evaluate the best ligand-protein interactions and likeness to the active substance. Biomolecular stability was investigated using a molecular dynamics simulation.