Version 1
: Received: 7 October 2016 / Approved: 7 October 2016 / Online: 7 October 2016 (12:09:06 CEST)
How to cite:
Khanam, U.; Somvanshi, P.; Haque, S.; Malik, B.K.; Rathi, B. Human Caveolin-1 a Potent Inhibitor for Prostate Cancer Therapy: A Computational Approach. Preprints2016, 2016100016. https://doi.org/10.20944/preprints201610.0016.v1
Khanam, U.; Somvanshi, P.; Haque, S.; Malik, B.K.; Rathi, B. Human Caveolin-1 a Potent Inhibitor for Prostate Cancer Therapy: A Computational Approach. Preprints 2016, 2016100016. https://doi.org/10.20944/preprints201610.0016.v1
Khanam, U.; Somvanshi, P.; Haque, S.; Malik, B.K.; Rathi, B. Human Caveolin-1 a Potent Inhibitor for Prostate Cancer Therapy: A Computational Approach. Preprints2016, 2016100016. https://doi.org/10.20944/preprints201610.0016.v1
APA Style
Khanam, U., Somvanshi, P., Haque, S., Malik, B.K., & Rathi, B. (2016). Human Caveolin-1 a Potent Inhibitor for Prostate Cancer Therapy: A Computational Approach. Preprints. https://doi.org/10.20944/preprints201610.0016.v1
Chicago/Turabian Style
Khanam, U., Balwant Kishan Malik and Bhawna Rathi. 2016 "Human Caveolin-1 a Potent Inhibitor for Prostate Cancer Therapy: A Computational Approach" Preprints. https://doi.org/10.20944/preprints201610.0016.v1
Abstract
Caveolin-1 (Cav-1) is 22 kDa caveolae protein, acts as a scaffold within caveolar membranes. It interacts with alpha subunits of G-protein and thereby regulates their activity. Earlier studies reported elevated or up-regulated levels of caveolin-1 in the serum of prostate cancer patients. Secreted Cav-1 promotes angiogenesis, cell proliferation and anti-apoptotic activities in prostate cancer patients. Cav-1 upregulation is mainly related to prostate cancer metastasis. Keeping above facts in view, the present 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 generated and validated to establish a stable structure. ZINC database of biogenic compounds was used for induced fit docking (IFD) and high throughput virtual screening. The H-bond interactions of the compounds with active site residues of Cav-1 were estimated by IFD and 100 ns long molecular dynamic simulations. The reported compounds showed significant binding and thus can be considered as potent therapeutic inhibitors of Cav-1. This study provides a valuable insight into biochemical interactions of Cav-1 for therapeutic applications and warrants for experimental validation of the predicted ‘active(s)’.
Medicine and Pharmacology, Oncology and Oncogenics
Copyright:
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.