Molecular docking and dynamic simulations of 2-phenoxyaniline and quantum computational, spectroscopic, DFT/TDDFT investigation of electronic states in various solvents

Manoj Kumar, Seraj Ahmad,Km. Garima,Akram Ali,Himanshu Arora, S. Muthu, A. Saral,Akhilesh Kumar,Mohd Afzal,Saleem Javed

Chemical Physics Impact（2023）

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摘要

•2-phenoxyaniline evaluated computationally and spectroscopically.•DFT and spectroscopic analysis of 2-phenoxyaniline Hirshfeld Surface, PED and MEP surfaceanalysis.•FMO and UV–vis analysis for charge transfer studies.•Molecular docking with 3 proteins and molecular dynamic simulation of 2-phenoxyaniline with 4UCH protein receptors.

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关键词

Molecular dynamic simulations,Molecular docking,MMGBSA,TD-DFT,Quantum calculations, MEP

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