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July 12, 2026Journal of Receptors and Signal Transduction

Pharmacophore-based identification and molecular docking of CCR5 inhibitors: insights from dynamic simulations

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Authors

AKA. Sathish KumarKakatiya UniversityEMEstari MamidalaKakatiya University

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Implication

Randomized trial identifies CCR5 inhibitor ZINC000000867238 in novel compounds, suggesting potential as HIV-1 blocker.

Key Points

  • The study aims to identify new inhibitors for the CCR5 receptor, which is vital for HIV-1 entry into cells.
  • Pharmacophore-guided virtual screening of ZINC compounds using a model based on Maraviroc.
  • Molecular docking and ADMET analysis were performed on the top compounds to evaluate their binding and drug-like properties.
  • Molecular dynamics simulations assessed the stability and interaction dynamics of the identified inhibitor.
  • ZINC000000867238 displayed the highest binding affinity of –10.0 kcal/mol and formed strong hydrogen bonds with key amino acids.
  • The compound showed favorable ADMET properties with high absorption and non-mutagenicity.
  • Molecular dynamics confirmed its stability, exhibiting RMSD fluctuations of 0.20–0.38 nm.

Cite This Study

Kumar et al. (2026) studied this question.

synapsesocial.com/papers/6a53315f4f7abc118aded87ahttps://doi.org/10.1080/10799893.2026.2701217
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