Computational study of 2-aryl quinoxaline derivatives as α-amylase inhibitors

IF 2.218 Q2 Chemistry

Chemical Data Collections Pub Date : 2023-10-01 DOI:10.1016/j.cdc.2023.101079

Lhoucine Naanaai , Abdellah El Aissouq , Hicham Zaitan , Mohammed Bouachrine , Fouad Khalil

引用次数: 0

Abstract

A computational analysis combining 3D-QSAR modeling, molecular docking, and pharmacokinetic properties (ADMET), led to the discovery of novel ligands with potent inhibitory effects on various 2-aryl quinoxaline derivatives. PLS and comparative molecular similarity index analysis (CoMSIA), which showed good correlative and predictive abilities (r² = 0.904, q² = 0.708, and SEE = 0.064), were used to create the best 3D-QSAR model. Steric, electrostatic, hydrophobic fields and hydrogen bond acceptors have a substantial impact on the change in biological activity with four main components. A number of new compounds were developed and subjected to in-silico drug similarity, ADMET and molecular docking studies based on these respectable results.

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2-芳基喹喔啉衍生物作为α-淀粉酶抑制剂的计算研究

结合3D-QSAR建模、分子对接和药代动力学特性(ADMET)的计算分析，发现了对各种2-芳基喹诺啉衍生物具有有效抑制作用的新型配体。PLS和比较分子相似指数分析(CoMSIA)具有良好的相关性和预测能力(r2 = 0.904, q2 = 0.708, SEE = 0.064)，建立了最佳的3D-QSAR模型。空间场、静电场、疏水场和氢键受体对生物活性的变化有重要影响，主要有四个组成部分。许多新化合物被开发出来，并在这些可观的结果的基础上进行了计算机药物相似性、ADMET和分子对接研究。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Chemical Data Collections Chemistry-Chemistry (all)

CiteScore

6.10

自引率

0.00%

发文量

169

审稿时长

24 days

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