In Silico Studies of Quinoxaline-2-Carboxamide 1,4-di-N-Oxide Derivatives as Antimycobacterial Agents

Molecules

Awwad A. Radwan¹ 

[1] Department of Pharmaceutical Organic Chemistry, Faculty of Pharmacy, Assiut University, Assiut 71526, Egypt

关键词: pharmacophore;    homology modeling;    molecular docking;    Dock6;    antimycobacterial activity;   

DOI  :  10.3390/molecules19022247

来源: mdpi

【 摘 要 】

Molecular modelling studies were performed on some previously reported novel quinoxaline-2-carboxamide 1,4-di-N-oxide derivatives (series 1–9). Using the LigandScout program, a pharmacophore model was developed to further optimize the antimycobacterial activity of this series of compounds. Using the Dock6 program, docking studies were performed in order to investigate the mode of binding of these compounds. The molecular modeling study allowed us to confirm the preferential binding mode of these quinoxaline-2-carboxamide 1,4-di-N-oxide derivatives inside the active site. The obtained binding mode was as same as that of the novobiocin X-ray structure.

【 授权许可】

CC BY   
© 2014 by the authors; licensee MDPI, Basel, Switzerland.