What question did this study set out to answer?

Identify novel Maraviroc derivatives capable of inhibiting HIV-1 CCR5 co-receptor entry while balancing therapeutic stability and predicted safety profiles.

July 20, 2026Journal of Molecular Graphics and ModellingOpen Access

Integrated virtual screening and molecular dynamics reveal novel Maraviroc analogues as optimized CCR5 entry inhibitors for HIV-1

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Authors

LGLucas Mocellin GoulartUniversidade Federal de Pelotas DSDanillo Oliveira Della SentaUniversidade Federal de Pelotas DADarling Lourenço AndradeUniversidade Federal de Pelotas

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Implication

Computational screening reveals novel Maraviroc analogues targeting the CCR5 receptor in HIV-1 models, highlighting theoretical leads that balance binding stability with predicted safety profiles.

Key Points

Identify novel Maraviroc derivatives capable of inhibiting HIV-1 CCR5 co-receptor entry while balancing therapeutic stability and predicted safety profiles.
Screened the ZINC database via ChemFP ligand similarity searches, isolating 18 candidates for molecular docking against the CCR5 crystal structure (PDB: 4MBS).
Assessed pharmacokinetic and safety characteristics across candidate analogues using multi-platform in silico ADMET tools.
Conducted triplicate 200-ns molecular dynamics simulations in a hydrated POPC lipid bilayer alongside MM-PBSA and LIE binding free energy calculations.
Eight identified analogues demonstrated more favorable docking scores than Maraviroc (-8.84 kcal/mol), led by compound ZINC001542979606 at -9.74 kcal/mol.
Molecular dynamics demonstrated that several analogues with favorable predicted toxicity profiles exhibited higher structural drift and thermodynamic penalties compared to Maraviroc.
ZINC001542979606 and ZINC000030691387 emerged as primary theoretical lead candidates that balance binding stability with computational safety profiles.

Cite This Study

Goulart et al. (2026) studied this question.

synapsesocial.com/papers/6a708e578031ec7bb1dc6c7f https://doi.org/10.1016/j.jmgm.2026.109521

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Implication

Computational screening reveals novel Maraviroc analogues targeting the CCR5 receptor in HIV-1 models, highlighting theoretical leads that balance binding stability with predicted safety profiles.

Integrated virtual screening and molecular dynamics reveal novel Maraviroc analogues as optimized CCR5 entry inhibitors for HIV-1

Discussion

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Implication

Key Points

Cite This Study

Integrated virtual screening and molecular dynamics reveal novel Maraviroc analogues as optimized CCR5 entry inhibitors for HIV-1

Discussion

Member takes

Implication

Key Points

Cite This Study

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