Molecular docking simulation analysis of the interaction of dietary flavonols with heat shock protein 90
Pradeep Salam, Ranjan Chitta, Udin Sharif, Yenisetti Saratchandra, Kumar Bolin · Journal of Biomedical Research · 2016
Hsp90 is a major protein involved in the stabilization of various proteins in cancer cells. The present investigation focused on the molecular docking simulation studies of flavanols as inhibitors of Hsp90 at the high affinity adenosine triphosphate (ATP) binding site and analyzed absorption, distribution, metabolism, excretion and toxicity(ADME-toxicity). The molecular docking analysis revealed that the flavanols showed competitive inhibition with ATP molecule at the active site and enhanced pharmacological parameters.