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).