Detailed quantum chemical, ADMET, reactivity, and molecular docking interaction analysis of potential phytochemicals from Asparagus racemosus targeting HIV enzyme/DNA receptors

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Molecular docking, In silico, DFT, Asparagus, Human immunodeficiency virus


Acquired immune deficiency syndrome is a life-threatening disease that is still uncured and takes the lives of thousands of people every year. Along with medical aids, herbal extracts, and natural products have parallel importance in inhibiting diseases. The present study aims to discover the potential phytochemicals of Asparagus racemosus that can inhibit HIV-AIDS. Ten different proteins of HIV-AIDS were considered and target macromolecules were prepared from these protein structures. A multi-stage in silico study was performed for fifteen phytochemicals of the target plant to check which phytochemical has the best inhibiting activity against the HIV-AIDS proteins. The chemical reactivity was analyzed by the reactivity parameters. All the physiochemical, drug-like, and ADMET properties of the phytochemicals were monitored. The analysis reveals that diosgenin and sarsasapogenin have the best drug-like nature among the other phytochemicals. Further, the post-docking analysis reveals that diosgenin exhibited a remarkable binding profile with all the target macromolecules of HIV-AIDS. In conclusion, the present study clarifies the potential character of diosgenin and sarsasapogenin as an inhibitor of the AIDS virus and chemical testing can be executed with the computational findings based on the proposed study.


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How to Cite

Rana, M., Lakhera, S., & Devlal, K. (2023). Detailed quantum chemical, ADMET, reactivity, and molecular docking interaction analysis of potential phytochemicals from Asparagus racemosus targeting HIV enzyme/DNA receptors. Life in Silico, 2(1), 1–16. Retrieved from



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