Topomer CoMFA studies have gained importance due to their good predictability as a CADD tool. Azetidinone derivatives show good antimitotic activity since they act as conformationally restricted analogues of combrestatin A4. This study aims to develop Topomer CoMFA model to search new substitutions at F1 fragment of azetidinone nucleus. We have selected a series of 32 compounds showing activity against MCF-7 cell lines. A topomer CoMFA model has been developed with q2 and r2 as 0.655 and 0.906 respectively. The compounds have been segmented into 3 fragments. Various substitutions at R4, R5 and R6 of F1 fragment were optimized. The best 7 predicted fragments with topomer scores better than the test series have been suggested. This study will help to develop newer molecules with better activity. Topomer CoMFA clearly signifies its importance in the field of new drug discovery by predicting possible replacements in place of original functionality, which has been shown in this article.
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