Pharmacoinformatics-based investigation of phytochemicals against HIV-1 Reverse Transcriptase

Abstract Purpose The goal of this study was to examine some anti-HIV phytochemicals that were found in the database and determine how they work. Because some phytochemicals can inhibit more than one target, two reverse transcriptases with PDB IDs 1REV and 1RT1 were used. Methods The Dr. Duke Phytochemical and Ethnobotanical Database was used to obtain phytochemicals. ADMET lab 2.0 is used to study in-silico analysis of druglike characteristics and toxicity, to study molecular docking, PyRx virtual screening software, and Biovia Discovery Studio were employed. SiBioLead is an online tool that was used to study molecular dynamics simulation. Result 23 Phytochemicals with anti-HIV activity were chosen for the current study from Dr. Duke's Phytochemical and Ethnobotanical Databases. Using the ADMET lab2.0 in-silico method, 23 phytochemicals were studied for their druglike properties and toxicity. The six phytochemicals with druglike properties and low toxicity chosen for further research were Chlorogenic acid, Colchicine, Curcumin, Ellagic acid, Myricetin, and Papaverine. These six phytochemicals were docked with two HIV-1 reverse transcriptase proteins with PDB ID: 1REV and 1RT1, using PyRx, and the docking results were analyzed using Biovia Discovery Studio. The docking results of these six phytochemicals were compared to FDA-approved drugs Zidovudine and Nevirapine and found to have better anti-HIV activity. All six phytochemicals had stable interactions with HIV proteins when studied using the online molecular dynamics simulation tool SiBioLead. Conclusion According to the findings, the above six chemicals could be promising lead molecules for the treatment of HIV infection.