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  4. In-silico metabolome target analysis towards PanC-based antimycobacterial agent discovery

In-silico metabolome target analysis towards PanC-based antimycobacterial agent discovery

Authors

Khoshkholgh Sima Baharak
Sardari, Soroush
Mobarakeh, Jalal Izadi
Khavari Nejad, Ramezan Ali
Islamic Azad University ; , Science and Research Branch ; , Department of Biology ;

Iran. J. Pharm. Res. 2015; 14 (1): 203-214
IJPR-Iranian Journal of Pharmaceutical Research
Journal Country: Islamic Republic of Iran
P-ISSN: 1735-0328
E-ISSN: 1726-6890
Type of Publication: Journal Article
Type of Research: Experimental Studies
Keywords: Peptide Synthases
Broad Subjects: Health Systems, Metabolome ,Computer Simulation ,Anti-Bacterial Agents ,Ligands
Citation: Baharak Khoshkholgh Sima ,Soroush Sardari ,Jalal Izadi Mobarakeh ,Ramezan Ali Khavari Nejad , In-silico metabolome target analysis towards PanC-based antimycobacterial agent discovery, Iran. J. Pharm. Res. 2015; 14 (1): 203-214

Abstract English

Mycobacterium tuberculosis, the main cause of tuberculosis [TB] , has still remained a global health crisis especially in developing countries. Tuberculosis treatment is a laborious and lengthy process with high risk of noncompliance, cytotoxicity adverse events and drug resistance in patient. Recently, there has been an alarming rise of drug resistant in TB. In this regard, it is an unmet need to develop novel antitubercular medicines that target new or more effective biochemical pathways to prevent drug resistant Mycobacterium. Integrated study of metabolic pathways through in-silico approach played a key role in antimycobacterial design process in this study. Our results suggest that pantothenate synthetase [PanC] , anthranilate phosphoribosyl transferase [TrpD] and 3-isopropylmalate dehydratase [LeuD] might be appropriate drug targets. In the next step, in-silico ligand analysis was used for more detailed study of chemical tractability of targets. This was helpful to identify pantothenate synthetase [PanC, Rv3602c] as the best target for antimycobacterial design procedure. Virtual library screening on the best ligand of PanC was then performed for inhibitory ligand design. At the end, five chemical intermediates showed significant inhibition of Mycobacterium bovis with good selectivity indices [SI] >/= 10 according to Tuberculosis Antimicrobial Acquisition and Coordinating Facility of US criteria for antimycobacterial screening programs

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