Computational analysis of benzyl vinylogous derivatives as potent PDE3B inhibitors

Abstract

Phosphodiesterases are a diverse family of enzymes that play a key role in regulating intracellular levels of the second messengers cAMP, cGMP and ultimate cell function. Selective PDE3B inhibitors were recognized to prevent oocyte maturation. In search of effective PDE3B inhibitors, the present study deals with 3D QSAR analysis on previously reported benzyl vinylogous derivative. The comparative molecular field analysis (CoMFA) studies resulted in reliable and remarkable computational models. The obtained CoMFA model showed high predictive ability with q2 = 0.556, r2 = 0.936 and standard error of estimation (SEE) = 0.231, explaining a majority of the variance in the data with four principal components. The result of the present study shows good correlation between descriptors and biological activity. On the basis of statistical significance of the generated model the results can be utilized in the design of new more potent benzyl vinylogous derivatives as PDE3B inhibitors.

Keywords

• 3D QSAR
• CoMFA
• PLS
• PDE3 inhibitors
• Benzyl vinylogous