Abstract

The title compound 2-mercapto benzimidazole (MBI) was deliberated optimal structure, data were calculated using the density functional theory (DFT) B3LYP method on 6-311++G (d, p) basis set. The structural parameters were derived from geometry optimization and compared with experimental parameters. The HOMO and LUMO energies are calculated for the title molecule. NBO analysis was carried out to identify the internal molecular electronic interactions and their stabilizing energies. The DFT has been used to deduce the properties like polarizability (α), dipole moment (μ), and first hyperpolarizability (β). Electrostatic potential plotting with iso-surface plot (MESP) and the mappings of electron density with molecular electrostatic potential has been constructing for the concept of charge distribution in molecules as the sites of nucleophilic reactions and electrophilic effect. Header compound has greater drug-likeness and ADMET proficiency. Molecular docking simulations have been analyzed to identify the binding affinity of the title compound with Covid-19 protein (5R7Y).

摘要

研究了标题化合物 2-巯基苯并咪唑 (MBI) 的最佳结构，使用密度泛函理论 (DFT) B3LYP 方法在 6-311++G (d, p) 基组上计算数据。结构参数来自几何优化并与实验参数进行比较。计算标题分子的 HOMO 和 LUMO 能量。进行 NBO 分析以确定内部分子电子相互作用及其稳定能量。DFT 已被用于推断诸如极化率 (α)、偶极矩 (μ) 和第一超极化率 (β) 等性质。用等值面图（MESP）作图的静电势图和用分子静电势作图的电子密度已经被构建为分子中电荷分布的概念，即作为亲核反应和亲电效应的位点。标头化合物具有更大的药物相似性和 ADMET 熟练度。已分析分子对接模拟以确定标题化合物与 Covid-19 蛋白 (5R7Y) 的结合亲和力。