ArticleJournal of computer-aided molecular design2023
Evaluation of interactions between the hepatitis C virus NS3/4A and sulfonamidobenzamide based molecules using molecular docking, molecular dynamics simulations and binding free energy calculations.
Article in Journal of computer-aided molecular design, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 papers.
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Who cites it
7 citing papers in PubMed.
- Disrupting virulence: in silico discovery of MexL inhibitors to block pyocyanin biosynthesis in Pseudomonas aeruginosa.Archives of microbiology · 2026Article
- Artificial intelligence-driven rational design and optimization of a potent terpenoid-derived PCSK9 inhibitor.Molecular diversity · 2026Article
- Identification of compounds targeting porcine reproductive and respiratory syndrome virus nsp3 and evaluation of their antiviral efficacy.Virulence · 2025Article
- Gymnosperm-specific CYP90Js enable biflavonoid biosynthesis and microbial production of amentoflavone.Nature communications · 2025Article
- Antidiabetic and Antigout Properties of the Ultrasound-Assisted Extraction of Total Biflavonoids fromAntioxidants (Basel, Switzerland) · 2024Article
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Authors and funding
5 authors.
Funding
Abstract
The Hepatitis C Virus (HCV) NS3/4A is an attractive target for the treatment of Hepatitis C infection. Herein, we present an investigation of HCV NS3/4A inhibitors based on a sulfonamidobenzamide scaffold. Inhibitor interactions with HCV NS3/4A were explored by molecular docking, molecular dynamics simulations, and MM/PBSA binding free energy calculations. All of the inhibitors adopt similar molecular docking poses in the catalytic site of the protease that are stabilized by hydrogen bond interactions with G137 and the catalytic S139, which are known to be important for potency and binding stability. The quantitative assessments of binding free energies from MM/PBSA correlate well with the experimental results, with a high coefficient of determination, R
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