นโยบายงานวิจัย /จรรยาบรรณนักวิจัย /ระดับคุณภาพบทความวิจัยตีพิมพ์ /ระดับคุณภาพผลงานวิชาการ /แหล่งทุน /ดาวน์โหลด /ฐานข้อมูลวิจัย /วิเคราะห์-สังเคราะห์งานวิจัย /ลิขสิทธิ์ /ข่าว


Elucidating the structural basis of InhA inhibitors for anti-tuberculosis agents:  Ligand and structure based drug design approaches 


Author

-

นฤดล ภูศรี และคณะ


Journal

- การประชุม มอบ.วิจัย ครั้งที่ 12 มหาวิทยาลัยอุบลราชธานี

Volume

- 12

Year

- 2018

Publication type

-

Page list

- 335-344

Abstract

   

 In this research, computer aided molecular design approaches were applied to investigate and optimization of novel drug targets due to high potential. Enoyl-ACP reductase (InhA) of Mycobacterium tuberculosis, has been shown to be the primary target of the isoniazid. The isoniazid resistance arises from the mutations of InhA. The developing new and more potent antituberculosis agents, which are selected the heteroaryl benzamide derivative as potential antituberculosis agents active against Mycobacterium tuberculosis InhA. Molecular docking calculations, molecular dynamics (MD) simulations and three dimensional quantitative structure activity relationships (3D-QSAR) were applied to elucidate the important information of InhA inhibitors. Therefore, the important information from this studies were applied to understand the binding mode of inhibitors in binding pocket, the crucial interactions of inhibitors in binding pocket and the structure requirements of heteroaryl benzamide derivatives as InhA inhibitors provided guidelines for the design of new and more potent InhA inhibitors.  


Keywords

   

Heteroaryl Benzamide Derivatives, Molecular Docking Calculations, Molecular     Dynamics Simulations, Three Dimensional Quantitative Structure Activity     Relationship