Crystal and molecular docking studies of 3-​Bis-​(2-​hydroxy-​4,​4-​dimethyl-​6-​oxo-​cyclohex-​1-​enyl)​-​methyl​benzonitrile with focal adhesion kinase inhibitors

摘要

In the present study crystal structure of 3-​[Bis-​(2-​hydroxy-​4,​4-​dimethyl-​6-​oxo-​cyclohex-​1-​enyl)​-​methyl]​benzonitrile was detd. using single crystal X-​ray diffraction. Further the structural features was extrapolated to mol. docking studies with focal adhesion kinase (FAK) domain using Autodock to study its anticancerous property. The compd. exhibited considerable bacterial inhibition of lower to moderate concns. We conclude that these derivs. can be used in medicine and have enormous potential as pharmaceutical agents due to their biol. activities. The above titled receptor gain functional and structural insights into their mechanism of inhibition and explore its potential as an anticancer agent.