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2000
Volume 21, Issue 5
  • ISSN: 1570-1646
  • E-ISSN: 1875-6247

Abstract

Background

HIV-1 is the most virulent type, causing most AIDS cases worldwide. Therapeutics like NRTIs and NNRTIs terminate replication by terminating polymerization reactions. Natural-based therapeutics are increasingly being used to reduce side effects and combat disease.

Methods

The study focuses on identifying phytochemical compounds that effectively inhibit the HIV-1 reverse transcriptase process using molecular docking and molecular dynamic simulations.

Results

Molecular docking results show anisomelolide has a significantly stronger binding affinity (-29.9992KJ/mol) compared to nevirapine (-13.34696 KJ/mol), forming more hydrogen bonds and hydrophobic interactions, indicating a more stable and specific binding. MD simulations further support these findings, with anisomelolide exhibiting lower RMSD and RMSF values, suggesting greater structural stability and lower flexibility. Interaction energy analysis reveals robust binding and stability for anisomelolide over time. Additionally, hydrogen bond analysis indicates more frequent and stronger interactions for anisomelolide.

Conclusion

The phytochemical compound anisomelolide exhibits superior binding affinity, structural stability, and interaction dynamics, making it a promising candidate for drug development against HIV-1 RT.

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Exploring Phytochemical Compounds: A Computational Study for HIV-1 Reverse Transcriptase Inhibition
Curr. Proteomics 21, 313 (2024); https://doi.org/10.2174/0115701646316517240901091407
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  • Article Type:     Research Article
Keyword(s): antiviral agent; Auto Dock Vina; GROMACS; HIV; inhibitory activity; interaction energy; molecular docking; molecular dynamic simulations; phytochemical therapeutics; protein domain; reverse transcriptase

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