Small Molecules of Natural Origin as Potential Anti-HIV Agents: A Computational Approach
Abstract
:1. Introduction
2. Materials and Methods
2.1. Shape-Based Virtual Screening
2.2. ADMETox Profile
2.3. Antiviral Activity Prediction
2.4. Molecular Docking
2.5. MM-GBSA Free Energies
3. Results and Discussion
3.1. Workflow
3.2. ZINC15 NPs Subset Analysis
3.3. Shape-Based Virtual Screening Analysis
3.4. ADMETox Analysis
3.5. Antiviral Activity Prediction Analysis
3.6. Docking Analysis
3.7. MM-GBSA Binding Free Energy Analysis
3.8. Known Therapeutic Benefits of the Proposed Natural Products
4. Conclusions
Supplementary Materials
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Acknowledgments
Conflicts of Interest
References
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Crisan, L.; Bora, A. Small Molecules of Natural Origin as Potential Anti-HIV Agents: A Computational Approach. Life 2021, 11, 722. https://doi.org/10.3390/life11070722
Crisan L, Bora A. Small Molecules of Natural Origin as Potential Anti-HIV Agents: A Computational Approach. Life. 2021; 11(7):722. https://doi.org/10.3390/life11070722
Chicago/Turabian StyleCrisan, Luminita, and Alina Bora. 2021. "Small Molecules of Natural Origin as Potential Anti-HIV Agents: A Computational Approach" Life 11, no. 7: 722. https://doi.org/10.3390/life11070722