3D-QSAR AND MOLECULAR DOCKING STUDIES ON 1, 2, 4 TRIAZOLES AS MetAP2 INHIBITORS
Journal Title: International Journal of Pharmacy and Pharmaceutical Sciences - Year 2014, Vol 6, Issue 9
Abstract
Objective: Angiogenesis inhibitors are a novel class of promising therapeutic agents for treating cancer and other human diseases. Biological transformations and pathways that play a role in angiogenesis are, therefore, particularly attractive targets as potential methods for inhibiting solid tumors. MetAP2 is of particular interest because the enzyme plays a key role in angiogenesis, the growth of new blood vessels, which is necessary for the progression of diseases including solid tumor cancers and rheumatoid arthritis. In this paper we report the quantitative structure activity relationship and docking studies of 1, 2, 4 triazole derivatives for designing novel MetAP2 inhibitors.Methods: Tripos Sybyl X 2.1 program was used to conduct docking based CoMFA, CoMSIA and Topomer CoMFA QSAR modeling for a dataset of 77 triazoles.Results: The CoMFA, CoMSIA and Topomer CoMFA models demonstrated good statistical results with cross-validated coefficient (q2) of 0.703, 0.704, 0.746 and correlation coefficient (r2) of 0.894, 0.889, 0.886 respectively and these models have been externally validated.Conclusion: Based on the statistical results obtained from the above model, the CoMFA, CoMSIA and Topomer CoMFA model can be utilized to design new molecules having 1, 2, 4 triazoles as common core with significant MetAP2 inhibitory activity.Â
Authors and Affiliations
Stephen Philip, Bharatkumar Inturi, Bhavya K, Gurubasavaraj V Pujar, Madhusudan Purohit
Keywords
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