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ORIGINAL RESEARCH article

Front. Chem.
Sec. Theoretical and Computational Chemistry
Volume 12 - 2024 | doi: 10.3389/fchem.2024.1450339
This article is part of the Research Topic Integration of Computational and Experimental Methods to Discover Natural Metabolites for Treating Various Human Diseases View all 4 articles

Computational Identification and Analysis of CNP0269688 as a Natural Product Inhibitor Disrupting the Interaction Between the HIV Matrix Domain and tRNA

Provisionally accepted
Chengjie Xu Chengjie Xu 1*Songtao Wu Songtao Wu 2Pengju Liu Pengju Liu 2Yao Huang Yao Huang 2Yuchao Chen Yuchao Chen 2Guoping Ding Guoping Ding 1,3Shengnan Jia Shengnan Jia 1,3
  • 1 Department of General Surgery, Sir Run Run Shaw Hospital, School of Medicine, Graduate School, Zhejiang University, Hangzhou, China
  • 2 School of Medicine, Zhejiang University, Hangzhou, China
  • 3 Zhejiang Engineering Research Center of Cognitive Healthcare，Sir Run Run Shaw Hospital，School of Medicine, Zhejiang University, Hangzhou, China

The final, formatted version of the article will be published soon.

    Our research is dedicated to combating HIV by targeting its Matrix (MA) domain, which is crucial for viral assembly and replication. This strategy specifically aims to interrupt early-stage infection and deter drug resistance by focusing on this essential domain. Due to the MA domain's conservation across different HIV strains, our approach promises broad-spectrum efficacy, which is particularly crucial in regions marked by significant genetic diversity and resistance issues. In our study, we introduce CNP0269688, a natural product that exhibits high affinity for the HIV-1 Matrix. Through detailed molecular dynamics simulations, we have assessed the compound's structural stability and interaction dynamics, particularly its potential to hinder Protein-tRNA interactions. This analysis lays the groundwork for future experimental investigations. Our efforts are steps toward enhancing HIV treatment, reducing viral transmission, and curbing drug resistance, with the ultimate aim of controlling and eradicating the pandemic, thereby contributing significantly to public health and scientific advancement.

    Keywords: HIV-MA domain, Protein-tRNA interactions, Virtual Screening, admet, MD simulation

    Received: 17 Jun 2024; Accepted: 29 Jul 2024.

    Copyright: © 2024 Xu, Wu, Liu, Huang, Chen, Ding and Jia. This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) or licensor are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.

    * Correspondence: Chengjie Xu, Department of General Surgery, Sir Run Run Shaw Hospital, School of Medicine, Graduate School, Zhejiang University, Hangzhou, China

    Disclaimer: All claims expressed in this article are solely those of the authors and do not necessarily represent those of their affiliated organizations, or those of the publisher, the editors and the reviewers. Any product that may be evaluated in this article or claim that may be made by its manufacturer is not guaranteed or endorsed by the publisher.