Design optimization through 3D QSAR of Malonyl-Coenzyme - A Decarboxylase inhibitors with the help of Comparative Molecular Field Analysis
Bhagwant Institute of Pharmacy, Muzaffarnagar, U.P.
Department of Biotechnology, Sardar Vallabhbhai Patel University of Agriculture and Technology, Modipuram, Meerut, U.P.
G. B. Pant University of Agriculture & Technology, Pantnagar-263145, Uttarakhand
Department of Biotechnology, DDU Gorakhpur University, Gorakhpur, U.P.
Central Institute of Agriculture Engineering, Bhopal, M.P.
Malonyl CoA Decarboxylase, (MCD) plays a critical role in ischemic heart disease. During the past several years there have been extensive research in the identification and optimization of Malonyl CoA Decarboxylase Inhibitors (MCDIs) as a novel anti ischemic drugs. We analyzed the structure and biological activity data for 56 compounds from which 27 molecules were reverse amide based, 19 molecules were urea based and 9 were amide based. QSAR study was performed on comprehensive data set using PLS technique and created CoMFA model. A prediction and description of 3D-QSAR model was observed with r2-value of 0.98 and q2-value of 0.6. The confidence limit for a q2 observed more than 95% as the value of q2 is 0.6.
Key words: CoMFA (Comparitive Molecular Field Analysis),MCD (Malonyl CoA Decarboxylase), PLS (Partial Least Square), SAR (Structure Activity Relationship).
