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

被引：5
作者：
Naanaai, Lhoucine [1 ]
El Aissouq, Abdellah [1 ]
Zaitan, Hicham [1 ]
Bouachrine, Mohammed [2 ]
Khalil, Fouad [1 ]
机构：
[1] Sidi Mohamed Ben Abdellah Univ, Fac Sci & Technol, Lab Proc Mat & Environm LPME, Fes, Morocco
[2] Moulay Ismail Univ, Fac Sci, MCNS Lab, Meknes, Morocco
来源：
CHEMICAL DATA COLLECTIONS | 2023年 / 47卷
关键词：
Quinoxaline; 3D-QSAR; Inhibition; Molecular docking; alpha-Amylase; GLUCOSIDASE;
D O I：
10.1016/j.cdc.2023.101079
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
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 insilico drug similarity, ADMET and molecular docking studies based on these respectable results.
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收藏
页数：10
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