Molecular Docking, Validation, Dynamics Simulations, and Pharmacokinetic Prediction of Phytochemicals Isolated From Croton dichogamus Against the HIV-1 Reverse Transcriptase

• Published in: Bioinformatics and biology insights Vol. 16; p. 11779322221125605
• Main Authors: Terefe, Ermias Mergia, Ghosh, Arabinda
• Format: Journal Article
• Language: English
• Published: London, England SAGE Publications 2022; Sage Publications Ltd
• Subjects: Acquired immune deficiency syndrome; AIDS; Antiretroviral agents; Binding energy; Computer applications; HIV; Human immunodeficiency virus; Immunosuppressive agents; Molecular docking; Original; Pharmacokinetics; Phytochemicals; RNA-directed DNA polymerase; Croton dichogamus; molecular docking; HIV; molecular dynamic simulation
• ISSN: 1177-9322; 1177-9322
• DOI: 10.1177/11779322221125605

The human immunodeficiency virus (HIV) infection and the associated acquired immune deficiency syndrome (AIDS) remain global challenges even after decades of successful treatment, with eastern and southern Africa still bearing the highest burden of disease. Following a thorough computational study, we report top 10 phytochemicals isolated from Croton dichogamus as potent reverse transcriptase inhibitors. The pentacyclic triterpenoid, aleuritolic acid (L12) has displayed best docking pose with binding energy of -8.48 kcal/mol and Ki of 0.61 μM making it superior in binding efficiency when compared to all docked compounds including the FDA-approved drugs. Other phytochemicals such as crotoxide A, crothalimene A, crotodichogamoin B and crotonolide E have also displayed strong binding energies. These compounds could further be investigated as potential antiretroviral medication.