Title: Human caveolin-1 a potent inhibitor for prostate cancer therapy: a computational approach

Authors: Uzma Khanam; Balwant Kishan Malik; Puniti Mathur; Bhawna Rathi

Addresses: Centre for Computational Biology and Bioinformatics, Amity Institute of Biotechnology, Amity University, Noida, 201303, India ' Department of Biotechnology, Sharda University, Greater Noida, 201306, India ' Centre for Computational Biology and Bioinformatics, Amity Institute of Biotechnology, Amity University, Noida, 201303, India ' Centre for Computational Biology and Bioinformatics, Amity Institute of Biotechnology, Amity University, Noida, 201303, India

Abstract: Caveolin-1 (Cav-1) is 22 kDa caveolae protein, acts as a scaffold within caveolar membranes, interacts with Gα-protein and thereby regulates their activity. Earlier studies reported elevated caveolin-1 levels in the serum of prostate cancer patients. Secreted Cav-1 promotes angiogenesis, cell proliferation and anti-apoptotic activities in prostate cancer patients. This study was designed to explore Cav-1 as a target for prostate cancer therapy using computational approach. Molecular docking, structural base molecular modelling and molecular dynamics simulations were performed to investigate Cav-1 inhibitors. A predictive model was used for virtual screening against ZINC database of biogenic compounds. Stability of the active site residues of Cav-1 was estimated by IFD and 100 ns long molecular dynamic simulations. The reported compounds showed significant binding and thus can be considered potent therapeutic inhibitors of Cav-1. Thus, further investigative studies on the biochemical interactions of Cav-1 would provide a valuable insight into its probable therapeutic applications.

Keywords: molecular dynamics simulation; virtual screening; molecular docking; prostate cancer; caveolin-1; induced fit docking; protein-protein interaction network.

DOI: 10.1504/IJCBDD.2019.101054

International Journal of Computational Biology and Drug Design, 2019 Vol.12 No.3, pp.203 - 218

Available online: 07 Jul 2019 *

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