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3D-Qsar Analysis of Mcd Inhibitors by Comfa and Comsia Publisher Pubmed



Pourbasheer E1 ; Aalizadeh R2 ; Ebadi A3 ; Ganjali MR4, 5
Authors

Source: Combinatorial Chemistry and High Throughput Screening Published:2015


Abstract

Three-dimensional quantitative structure-activity relationship was developed for series of compounds such as malonyl-CoA decarboxylase antagonists (MCD) using the CoMFA and CoMSIA methods. The statistical parameters for CoMFA (q2=0.558, r2=0.841) and CoMSIA (q2= 0.615, r2 = 0.870) models were derived based on 38 compounds as training set on the basis of the selected alignment. The external predictive abilities of the built models were evaluated by using the test set of nine compounds. From obtained results, the CoMSIA method was found to have highly predictive capability in comparison with CoMFA method. Based on the given results by CoMSIA and CoMFA contour maps, some features that can enhance the activity of compounds as MCD antagonists were introduced and used to design new compounds with a better inhibition activity. © 2015 Bentham Science Publishers.