期刊
SCIENTIA PHARMACEUTICA
卷 89, 期 2, 页码 -出版社
MDPI
DOI: 10.3390/scipharm89020020
关键词
virtual screening; dynamic simulation; isoniazid; quercetin; multidrug-resistant tuberculosis
资金
- Universitas Padjadjaran under Rizky Abdulah's supervision in the Department of Pharmacology and Clinical Pharmacy, Faculty of Pharmacy, Universitas Padjadjaran, Indonesia
This study aimed to discover potential inhibitors to the InhA enzyme for better TB control by using in silico techniques. The selected compounds showed great hydrophobic contributions, with C00013874 demonstrating the greatest capacity for InhA enzyme inhibition.
The emergence of multidrug-resistant Mycobacterium tuberculosis (MTB) has become a major problem in treating tuberculosis (TB) and shows the need to develop new and efficient drugs for better TB control. This study aimed to use in silico techniques to discover potential inhibitors to the Enoyl-[acyl-carrier-protein] reductase (InhA), which controls mycobacterial cell wall construction. Initially, 391 quercetin analogs present in the KNApSAck_3D database were selected, filters were sequentially applied by docking-based virtual screening. After recategorizing the variables (bond energy prediction and molecular interaction, including hydrogen bond and hydrophobic bond), compounds C00013874, C00006532, and C00013887 were selected as hit ligands. These compounds showed great hydrophobic contributions, and for each hit ligand, 100 ns of molecular dynamic simulations were performed, and the binding free energy was calculated. C00013874 demonstrated the greatest capacity for the InhA enzyme inhibition with Delta Gbind = -148.651 kcal/mol compare to NAD (native ligand) presented a Delta Gbind = -87.570 kcal/mol. These data are preliminary studies and might be a suitable candidate for further experimental analysis.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据