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Molecules 2014, 19(2), 2247-2260; doi:10.3390/molecules19022247

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

1
Department of Pharmaceutical Organic Chemistry, Faculty of Pharmacy, Assiut University, Assiut 71526, Egypt
2
Department of Pharmaceutics, College of Pharmacy, King Saud University, Riyadh 11451, Saudi Arabia
3
Pharmacognosy Department, College of Pharmacy, King Saud University, Riyadh 11451, P. O. Box 2457, Saudi Arabia
4
Pharmacognosy Department, Faculty of Pharmacy, Assiut University, Assiut 71526, Egypt
*
Author to whom correspondence should be addressed.
Received: 31 December 2013 / Revised: 8 February 2014 / Accepted: 10 February 2014 / Published: 21 February 2014
(This article belongs to the Section Medicinal Chemistry)
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Abstract

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. View Full-Text
Keywords: pharmacophore; homology modeling; molecular docking; Dock6; antimycobacterial activity pharmacophore; homology modeling; molecular docking; Dock6; antimycobacterial activity
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

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MDPI and ACS Style

Radwan, A.A.; Abdel-Mageed, W.M. In Silico Studies of Quinoxaline-2-Carboxamide 1,4-di-N-Oxide Derivatives as Antimycobacterial Agents. Molecules 2014, 19, 2247-2260.

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