In-silico Docking and ADME Studies of Natural Phytoconstituents from Different Medicinal Plants as Potential HIV Reverse Transcriptase Inhibitors

Human immunodeficiency virus (HIV) is a serious global public health concern, having claimed more than 35 million lives to date. Human immunodeficiency virus-1 reverse transcriptase is an essential enzyme for viral replication. If the enzyme is blocked, viral replication may be dramatically reduced. Several human immunodeficiency virus medicines are available, though better effective treatments are always needed due to the drug confrontation and negative outcomes. According to prior research, several natural substances have a high affinity for the human immunodeficiency virus-1 reverse transcriptase enzyme. Flavonoid glycosides are some of these chemicals. This work aimed to get more ideas about phytocompounds with human immunodeficiency virus-1 reverse transcriptase inhibitory effects utilising docking. From the results, the most suggested phytocompounds, those with the highest negative free energy to make complex were menthoside, morindin and sesaminol glucosides. This was due to the interactions of all three phytocompounds with key amino acid residues: Leu 100, Val 179, Tyr 318, Tyr 188, Val 106, Lys 101, Gly 190, His 235. Flavonoid glycoside (Menthoside) showed lowest binding energy with a docking score -10.6 kcal/mol.