Probing the Pharmacological Binding Properties, and Reactivity of Selective Phytochemicals as Potential HIV-1 protease Inhibitors
Open accessAbstract
The HIV-1 protease plays an essential role in the replication cycle of HIV-1; therefore there is a direct need to develop novel inhibitors of the HIV-1 protease, which can cease the viral replication. The present study targets the discovery of potential inhibitors of HIV-1 protease from a set of phytochemicals. From 2505 phytochemicals, 108 compounds were docked, after screening, with the HIV-1 protease to analyze their inhibitory potential against the protease. DFT analysis was also conducted to study the reactivity of strongly docked compounds. Out of 108 phytochemicals, 38 compounds showed binding affinity greater than the desired threshold. Reactivity of these 38 inhibitors was also high as compared to other compounds, based on the DFT results. These results suggest that the selected 38 phytochemicals are drug candidates and they have the potential to be effectively used against HIV in the future.
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In silico, cannflavin A has high affinity for HIV-1 protease (−9.7 kcal/mol).
“Cannflavin A has not been investigated in vitro for anti-viral activities, but preliminary in silico studies indicate a relatively high affinity for HIV-1 protease (−9.7 kcal/mol), which is required for infection [110].”
From Exploring the Lesser-Known Bioactive Natural Products of Plant Species of the Genus Cannabis L.: Alkaloids, Phenolic Compounds, and Their Therapeutic Potential (2025) · cites this paper as [110]
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References 37 · Cited by 27
- Authors
- Akhtar, A., Hussain, W., & Rasool, N.
- Affiliations
- University of Management and Technology (PK)
- University of the Punjab (PK)
- University of Karachi (PK)
- Venue
- Universitas Scientiarum
- Published
- 2019-10-04
- Volume
- 24
- Issue
- 3
- Pages
- 441-464
- ISSN
- 0122-7483 (ISSN-L)
- 2027-1352
- OpenAlex
- W2991458372
- Cited by
- 27
- References
- 37
- Citations by year
- 2025: 2 · 2024: 1 · 2023: 6 · 2022: 1 · 2021: 3 · 2020: 14
- FWCI
- 3.06
- Type
- journal article
- Language
- en
- Open access
- diamond
- doi.org
- Licence
- Locations
- Universitas Scientiarum (publishedVersion, other-oa)
- Greater South Information System
- Topics
- Physical Sciences › Computer Science › Computational Theory and Mathematics › Computational Drug Discovery Methods
- Life Sciences › Biochemistry, Genetics and Molecular Biology › Molecular Biology › Bioactive natural compounds
- Health Sciences › Medicine › Infectious Diseases › HIV/AIDS drug development and treatment
- Keywords
- HIV-1 protease inhibitors, phytochemicals, molecular docking, density functional theory, binding affinity, reactivity, antiviral drug candidates, natural product screening
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