Identification of the novel drug target for the treatment of HIV by using the Bioinformatics approach

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The virus known as human immunodeficiency virus, or HIV, targets the immune system of the body. HIV can result in a condition called acquired immunodeficiency syndrome, or AIDS, if it is not treated. The molecular docking method has been enthusiastically embraced by scientists and researchers. When predicting a small molecule's activity and affinity, docking is often utilized to predict how the molecule will align with its protein target. Molecular docking was carried out using Autodock 4.2 software. The ligands' ability to bind to proteins associated with sicknesses in the protein data library was examined. 3LII, 1HD2, 1QS4, 5CDQ, 3MNG and 2IOK were the proteins. Rosmarinic acid, thymol, caffeic acid, carvacrol, p-Cymene and coumaric acid were the ligands used. The best conformation with the lowest docked energy was chosen from the docking search results. Human acetylcholinesterase (PDB ID: 3LII) and the HIV-1 integrase (PDB ID: 1QS4) both exhibit favorable binding energies to rosmarinic acid, Human PrxV (PDB ID: 3MNG), human peroxiredoxin 5 (PDB ID: 1HD2), human PrxV (PDB ID: 3MNG), human oestrogen receptor (PDB ID: 2IOK), human oestrogen receptor (PDB ID: 2IOK) and moxifloxacin structure with S. aureus (PDB ID: 5CDQ) all exhibit good binding energy with rosmarinic acid. The results of the ADMET analysis were found to be non-toxicity. This computational investigation has produced encouraging findings that may be investigated and ADMET drug-likeness properties have been confirmed, which can be further analysed in vivo and in vitro for its potential drug development.