title: Molecular docking simulation analysis of the interaction of dietary flavonols with heat shock protein 90.
abstract: 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.
authors.affiliation: Bioinformatics Infrastructure Facility Centre. salampradeep@gmail.com.
authors.forename: Salam Pradeep
authors.initials: SP
authors.lastname: Singh
authors.affiliation: Department of Botany.
authors.forename: Chitta Ranjan
authors.initials: CR
authors.lastname: Deb
authors.affiliation: Department of Zoology, Nagaland University, Lumami 798627, Nagaland, India.
authors.forename: Sharif Udin
authors.initials: SU
authors.lastname: Ahmed
authors.affiliation: Department of Zoology, Nagaland University, Lumami 798627, Nagaland, India.
authors.forename: Yenisetti
authors.initials: Y
authors.lastname: Saratchandra
authors.affiliation: Department of Molecular Biology and Biotechnology, Tezpur University, Tezpur-784028, Assam, India.
authors.forename: Bolin Kumar
authors.initials: BK
authors.lastname: Konwar
keywords: ATP binding site; Hsp90; cancer; flavonols; molecular docking