Computational, Reactivity, Fukui Function, Molecular Docking, and Spectroscopic Studies of a Novel (E)-1-Benzyl-3-(2-(Pyrindin-2-yl)Hydrazono)Indolin-2-One
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引用次数: 0
Abstract
(E)-1-benzyl-3-(2-pyridine-2-yl)hydrazono)indolin-2-one (BPHI), an aromatic moiety, were subjected to a collection of theoretical studies with the help of the Gaussian 09, GaussView 6.0, and Multiwfn-3.8 packages of software. Its molecular geometry, bond angle, and bond length are computed theoretically. Vibrational assignments and PED values are calculated theoretically and were corroborated with experimental IR spectra to gain insight and knowledge about the structural details of BPHI. The theoretical determination of the electronic transitions along with photophysical properties for various mediums (viz., gas, acetonitrile, DMSO), including HOMO and LUMO energy gap are theoretically found from time-dependent—density functional theory (TD-DFT). Interpretation of the Fukui function helps in identifying the active sites in BPHI. To study the topology of BPHI, ELF maps (electron localization function) have been utilized. Alongside, detailed analyses of RDG (reduced density gradient) as well as LOL (localized orbital locator) are also carried out. Interactions pertaining to donor and acceptor moiety in BPHI are computed through natural bond analysis. MEP analysis is used to determine the bioactive site of BPHI. 4F5S crystal structure with respect to BSA protein was used for molecular docking with the help of the CB-dock software and docked results are visualized by Molegro molecular view software.
期刊介绍:
The purpose of Polycyclic Aromatic Compounds is to provide an international and interdisciplinary forum for all aspects of research related to polycyclic aromatic compounds (PAC). Topics range from fundamental research in chemistry (including synthetic and theoretical chemistry) and physics (including astrophysics), as well as thermodynamics, spectroscopy, analytical methods, and biology to applied studies in environmental science, biochemistry, toxicology, and industry. Polycyclic Aromatic Compounds has an outstanding Editorial Board and offers a rapid and efficient peer review process, as well as a flexible open access policy.