Saleem Iqbal, A Radha, K Balasubramanian and K Gunasekaran
Aim: The present study aims for comparative molecular multiple docking to recognize the potential Anti-Alziehmers Drug among flavonoids and Xanthonoids. Study design: The multiple docking approach was taken using Schrodinger to identify flavonoids and xanthonoids as potential drug leads for Alziehmer’s. Place and duration of study: The study was conducted at “Bioinformatics Infrastructure Facility”, CAS in Crystallography and Biophysics, University of Madras, Chennai. The study began in August 2015 and got culminated in January 2016. Result: Docking of flavonoids and Xanthonoids has been performed against different protein targets as well as with the final best target viz: CDK5/p25 using Induced fit docking module of Schrodinger 09 and rational binding mode has been discussed and determined . The results revealed the following: 1) several targets such as CDK5/p25, JNKs, Hfpps, HSP90 and Aminotransferases, identified in this study are proposed as best putative targets for flavones and flavonoids rather than Xanthonoids. Docking studies predicted the binding mode of flavonoid compounds were very well as compared to Xanthonoids. Conclusion: This study opens the path for optimizing luteolin as potential Drug candidate for the treatment of AD.
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