Virtual screening of phytochemicals for the identification of novel anti-Leishmania donovani Agents
1 Department of Pharmaceutical and Medicinal Chemistry, Faculty of Pharmaceutical Sciences, Chukwuemeka Odumegwu Ojukwu University Igbariam, Anambra State, Nigeria.
2 Department of Pharmaceutics and Pharmaceutical Technology, Faculty of Pharmaceutical Sciences, Chukwuemeka Odumegwu Ojukwu University Igbariam, Anambra State, Nigeria.
3 Department of Pharmacology and Therapeutics, Faculty of Basic Medical science, Delta State University, Delta State, Nigeria.
Research Article
International Journal of Biological and Pharmaceutical Sciences Archive, 2025, 10(02), 186–195.
Article DOI: 10.53771/ijbpsa.2025.10.2.0089
Publication history:
Received 11 November 2025; revised on 16 December 2025; accepted on 19 December 2025
Abstract:
Leishmania donovani is the causative agent of visceral leishmaniasis, a severe and potentially fatal neglected tropical disease prevalent in many developing regions. The parasite is transmitted through the bite of infected sandflies, and its ability to invade and replicate within host macrophages contributes to significant morbidity and mortality. Despite the availability of chemotherapeutic agents, treatment is often limited by toxicity, high cost, emerging resistance, and complex dosing regimens. These limitations highlight the need for new, safer, and more effective anti-leishmanial compounds. This study employed an in-silico drug discovery approach to evaluate the potential inhibitory effects of phytochemicals against a bromodomain-containing protein of L. donovani (PDB ID: 5C4Q). The receptor was prepared using Chimera, PyMOL, and AutoDock Tools, while 6,500 phytochemicals obtained from Phytochemical databases were screened using DataWarrior based on Lipinski’s Rule of Five and predicted toxicity parameters. A total of 1,700 compounds passed preliminary filtering and were prepared for molecular docking using AutoDock Vina. Docking protocol validation was performed prior to docking, and post-docking visualization was carried out using PyMOL. The reference ligand, bromosporine (BMF), displayed a mean binding energy of -6.1 kcal/mol. In contrast, the top 20 phytochemicals exhibited significantly stronger binding affinities, ranging from -10.7 kcal/mol to -9.2 kcal/mol, indicating higher predicted interaction strength within the receptor’s binding pocket. These findings suggest that several phytochemicals particularly Anastatin B (-10.7 kcal/mol), abyssinone I (-10.2 kcal/mol), abyssinoflavone V (-10 kcal/mol), and calopogonium isoflavone B (-9.9 kcal/mol) may serve as promising lead compounds for anti-leishmanial drug development.
Keywords:
Leishmania donovani; Visceral leishmaniasis; Phytochemicals; Molecular Docking; Virtual Screening; Binding Affinity.
Full text article in PDF:
Copyright information:
Copyright © 2025 Author(s) retain the copyright of this article. This article is published under the terms of the Creative Commons Attribution Liscense 4.0