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

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

1,2,*  and 3,4
Received: 31 December 2013; in revised form: 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.
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 which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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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.

AMA Style

Radwan AA, Abdel-Mageed WM. In Silico Studies of Quinoxaline-2-Carboxamide 1,4-di-N-Oxide Derivatives as Antimycobacterial Agents. Molecules. 2014; 19(2):2247-2260.

Chicago/Turabian Style

Radwan, Awwad A.; Abdel-Mageed, Wael M. 2014. "In Silico Studies of Quinoxaline-2-Carboxamide 1,4-di-N-Oxide Derivatives as Antimycobacterial Agents." Molecules 19, no. 2: 2247-2260.



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