Azadirachta indica (Neem) is an evergreen tree that belongs to the Meliaceae family. It is native to the Indian subcontinent and grows worldwide. It is also known as the "village pharmacy" in India for its wide range of therapeutic and pharmacological properties. An in vitro study indicated that A. indica showed anti-HIV properties. However, the exact mechanism for the supposed anti-HIV properties remains unknown. This study aimed to construct an in-silico database of the compounds present in A. in-dica and propose a computational analysis of these compounds against HIV integrase. We performed a thorough literature search to gather relevant information on the plant compounds, including chemical structure, location within the plant, extraction method, and percent yield of each compound found in the plant. We took a comprehensive ap-proach to closely study the binding pockets of HIV integrase and performed molecular docking on A. indica compounds using Molecular Operating Envi-ronment. A deductive analysis of the docking energies of these compounds revealed thirty potential binders against HIV integrase proteins. We further validated these binders by comparing the ligand in-teractions to known inhibitors using Ligplot+, which identified the presence of numerous hydrogen bonds and hydrophobic interactions at the protein binding pocket. In conclusion, we propose an un-derlying binding potential for several A. indica compounds with HIV integrase, yielding a potential mechanism for the anti-HIV activity of A. indica.
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Copyright (c) 2022 Zhongrui Zhang, Yin Hei Lau, Sonia Arora