Published Oct 4, 2019


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Ammara Akhtar

Waqar Hussain

Nouman Rasool



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.


HIV-1, Phytochemicals, Protease, Molecular docking, DFT, ADMET

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How to Cite
Akhtar, A., Hussain, W., & Rasool, N. (2019). Probing the Pharmacological Binding Properties, and Reactivity of Selective Phytochemicals as Potential HIV-1 protease Inhibitors. Universitas Scientiarum, 24(3), 441–464.
Bioinformática y modelado / Bioinformatics and modeling / Bioinformática e Modelagem