In silico Molecular docking studies of Ferulic acid against HIV-1 target enzymes

The acquired immunodeficiency syndrome (AIDS), a disorder in which a person's immune system starts to deteriorate and leads to life- threatening infections, is brought on by the human immunodeficiency virus (HIV), a lentivirus (a type of retrovirus). There are two types of HIV, the first of which is very contagious. As a result, to cure the HIV, the molecular docking technique was employed. PDB crystal structures of the HIV-1 reverse transcriptase, HIV-1 integrase, and HIV-1 protease enzyme along with the ligand Ferulic acid, were used for docking. Molecular docking was carried out using Autodock. When compared to other HIV-1 target enzymes and to the conventional HIV-1 RT inhibitor, ferulic acid has the lowest docking score (-6.29 Kcal/mol). The HIV RT's contact residues are LYS103, GLY99, VAL179, TYR188, LYS101, LEU100, TYR318, VAL106, PRO236, HIS235, LEU234, and PHE227. The discovery of this hit molecule, which was intended to be a novel potential anti-HIV-1 inhibitor, may aid in the development of new HIV-1 RTs. As a result, in silico analysis increases the potential for therapeutic development. Additionally, experimental testing must be carried out to verify Ferulic acid's efficacy