ArticleFrontiers in chemistry2024
Computational identification and analysis of CNP0269688 as a natural product inhibitor disrupting the interaction between the HIV matrix domain and tRNA.
Article in Frontiers in chemistry, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 9 papers.
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Who cites it
9 citing papers in PubMed.
- Integrated framework for targeting dynamic penicillin-binding protein 2a via ensemble structural biology and deep generative modeling.Frontiers in microbiology · 2026Article
- A metal-aware library-expansion and virtual-screening workflow forFrontiers in microbiology · 2026Article
- HIT101308137 and HIT104293658 nominate dual target chemotypes for PTPN1 and PTPN2 with preliminary selectivity in colorectal cancer cells.Frontiers in chemistry · 2026Article
- Artificial intelligence-guided discovery of a lead compound with antifolate-like activity against bacterial and human thymidylate synthases.Frontiers in cellular and infection microbiology · 2026Article
- Article
- Computational prediction of CNP0387675 as a non-nucleoside inhibitor of MraY, from natural product-based multi-template screening againstFrontiers in microbiology · 2025Article
- Design, optimization, and ADMET evaluation of S11a-0000168202: A promising LIMK1 inhibitor for gastric cancer treatment.PloS one · 2025Article
- Integrated computational and experimental identification ofFrontiers in chemistry · 2025Article
- Discovery of compound 1105486 as a selective inhibitor of B4GALT1: potential for pancreatic cancer therapy.Frontiers in chemistry · 2025Article
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Authors and funding
7 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
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.
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