In silico screening of 3,4 dihydropyrimidones as focal adhesion tyrosine kinase inhibitors

Credible role? in metastasis and over expression in invasive tumors made Focal adhesions tyrosine kinase? [FAK] a target for the development of anticancer drugs. Cancers of the thyroid, prostate, cervix, colon, rectum, oral epithelium and ovary have shown increased in FAK levels. In search for?new drugs structure-based design is an important technique applied currently in order to speed? up the lead finding and optimization In this study, Molecular modeling and docking analysis were used to predict and understand interactions between Focal Adhesion Kinase and twenty four compounds of 3,4 dihydropyrimidones. 3BZ3 atomic coordinates of Focal Adhesion Kinase was retrieved from protein data bank (PDB). All ligands were drawn by software chemsketch . Molegro virtual docker program that predicted interactions in terms of Dock score. The approach is applicable in engineering 3D structures of enzymatic models, and studying interactions of active site residues with ligands show that the three compounds: it is concluded that that 5-(1H-benzimidazol-2-yl)-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-3,4-dihydropyrimidine-2(1H)-one, 5-(1H-benzimidazol-2-yl)-4-(4-hydroxyphenyl)-6-methyl-3,4-dihydropyrimidin-2(1H)-one and 5-(1H-benzimidazol-2-yl)-4-(1H-indol-3-yl)-6-methyl-3,4-dihydropyrimidin-2(1H)-thione could be a potent anticancer target molecule against Focal adhesions tyrosine kinase?which may be worth for further clinical trials.