Version 1
: Received: 7 November 2023 / Approved: 8 November 2023 / Online: 8 November 2023 (09:58:51 CET)
How to cite:
FERRARI, I.V. Prediction of the Potential Role of Polydatin against HIV-1 Protease and HIV-2 Protease by SWISSDock Server. Preprints2023, 2023110531. https://doi.org/10.20944/preprints202311.0531.v1
FERRARI, I.V. Prediction of the Potential Role of Polydatin against HIV-1 Protease and HIV-2 Protease by SWISSDock Server. Preprints 2023, 2023110531. https://doi.org/10.20944/preprints202311.0531.v1
FERRARI, I.V. Prediction of the Potential Role of Polydatin against HIV-1 Protease and HIV-2 Protease by SWISSDock Server. Preprints2023, 2023110531. https://doi.org/10.20944/preprints202311.0531.v1
APA Style
FERRARI, I.V. (2023). Prediction of the Potential Role of Polydatin against HIV-1 Protease and HIV-2 Protease by SWISSDock Server. Preprints. https://doi.org/10.20944/preprints202311.0531.v1
Chicago/Turabian Style
FERRARI, I.V. 2023 "Prediction of the Potential Role of Polydatin against HIV-1 Protease and HIV-2 Protease by SWISSDock Server" Preprints. https://doi.org/10.20944/preprints202311.0531.v1
Abstract
Summary— Introduction: HIV (human immunodeficiency virus) is a virus that attacks and destroys one type of white blood cell in particular, the CD4 lymphocytes, which are responsible for the body's immune response. This weakens the immune system to such an extent that it can no longer fight other viruses, bacteria, protozoa, fungi and tumours. Methods: We investigated the potential biological role of the natural compound Polydatin (or piceid) using SwissDock, a web service to predict the molecular interactions that can occur between a target protein and a small molecule. Discussion: For the first time, we have investigated the role of polydatin against HIV-1 protease and HIV-2 protease through a computational approach by comparing their estimated ΔG values (kcal/mol) and the nature of the interactions between the residues in the catalytic centre of the HIV proteases.Conclusion: From these simulations, Polydatin has excellent physical properties and an excellent estimated ΔG value (kcal/mol) of about -9.9 kcal/mol against HIV-2 protease and ΔG value (kcal/mol) of about -9.5 kcal/mol against HIV-1 protease. In addition, Polydatin was able to bind to two key amino acids of the catalytic triad sequence common to asparagine proteases (Asp25 and Gly27)
Keywords
Polydatin; HIV; Docking method; Swiss Dock Server
Subject
Public Health and Healthcare, Public Health and Health Services
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.
