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

Ermias Mergia Terefe; Arabinda Ghosh

doi:10.1177/11779322221125605

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

Bioinform Biol Insights. 2022 Sep 26:16:11779322221125605. doi: 10.1177/11779322221125605. eCollection 2022.

Authors

Ermias Mergia Terefe¹, Arabinda Ghosh²

Affiliations

¹ Department of Pharmacology and Pharmacognosy, School of Pharmacy and Health Sciences, United States International University-Africa, Nairobi, Kenya.
² Microbiology Division, Department of Botany, Gauhati University, Guwahati, India.

Abstract

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.

Keywords: Croton dichogamus; HIV; molecular docking; molecular dynamic simulation.