Combined DFT, Monte Carlo and Molecular Docking Studies of Benzene-1,x-diol O,Oʹ-diacetates (x = 2, 3, 4)

Abstract
Abstract In this work, we report detailed computational studies of a series of isomeric compounds, namely\r\nbenzene-1,2-diol O,Oʹ-diacetate (1), benzene-1,3-diol O,Oʹ-diacetate (2) and benzene-1,4-diol O,Oʹ-diacetate\r\n(3), using the DFT/B3LYP/6-311++G(d,p) basis set. The electronic and potential corrosion inhibition\r\nproperties toward Fe and Cu of 1–3 were revealed. The Monte Carlo simulations were applied to reveal\r\nadsorption of the studied compounds on the Fe(110) and Cu(111) surfaces. It was established that all the\r\nstudied compounds exhibit good molecule-to-metal electron charge transfer for both metals, of which\r\ncompound 3, followed by 1, exhibit the best results. The Monte Carlo simulations predicted that compound 2\r\nexhibits the lowest adsorption energy with the Fe(110) surface, while the same energy absolute value is about\r\ntwo times lower for the Cu(111) surface. This allowed to conclude that 2 is the most promising candidate\r\namong the series of the studied compounds for inhibiting corrosion on both Fe and Cu. Compounds 1–3 were\r\nprobed in silico as potential inhibitors of a series of the SARS-CoV-2 proteins. The best activity was revealed\r\nagainst Nonstructural protein 3 (Nsp3_range 207–379-MES).

Author
Rebaz Anwar OMER

DOI
https://doi.org/10.1016/j.molstruc.2024.140457

ISSN
1872-8014

Publish Date: 2024-10-21