title: In silico studies of quinoxaline-2-carboxamide 1,4-di-n-oxide derivatives as antimycobacterial agents.
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.
authors.affiliation: Department of Pharmaceutical Organic Chemistry, Faculty of Pharmacy, Assiut University, Assiut 71526, Egypt. dhna_2001@hotmail.com.
authors.forename: Awwad A
authors.initials: AA
authors.lastname: Radwan
authors.affiliation: Pharmacognosy Department, College of Pharmacy, King Saud University, Riyadh 11451, P. O. Box 2457, Saudi Arabia. wabdelmageed@ksu.edu.sa.
authors.forename: Wael M
authors.initials: WM
authors.lastname: Abdel-Mageed
mesh_terms: D000818:Animals; D000900:Anti-Bacterial Agents / Q000737:chemistry*; D002522:Chlorocebus aethiops; D003198:Computer Simulation; D003497:Cyclic N-Oxides / Q000737:chemistry*; D008958:Models, Molecular; D015394:Molecular Structure; D009169:Mycobacterium tuberculosis / Q000187:drug effects* / Q000472:pathogenicity; D011804:Quinolines / Q000737:chemistry*; D014709:Vero Cells
chemical_list: D000900:Anti-Bacterial Agents; D003497:Cyclic N-Oxides; D011804:Quinolines; C572588:quinoxaline-2-carboxamide-1,4-di-N-oxide