In silico Evaluation of Plant-Derived Phytochemicals as Potential Inhibitors of Onchocerca volvulus
1 Department of Pharmacology and Therapeutics, Faculty of Basic Medical science, Delta State University, Delta State, Nigeria.
2 Department of Pharmaceutical and Medicinal Chemistry, Faculty of Pharmaceutical Sciences, Chukwuemeka Odumegwu Ojukwu University Igbariam, Anambra State, Nigeria.
3 Department of Pharmaceutics and Pharmaceutical Technology, Faculty of Pharmaceutical Sciences, Chukwuemeka Odumegwu Ojukwu University Igbariam, Anambra State, Nigeria.
4 Department of Pharmaceutical and Medicinal Chemistry, Faculty of Pharmaceutical Sciences, Nnamdi Azikiwe University, Awka, Anambra state, Nigeria.
Research Article
Open Access Research Journal of Biology and Pharmacy, 2026, 16(02), 027-036.
Article DOI: 10.53022/oarjbp.2026.16.2.0022
Publication history:
Received on 02 February 2026; revised on 08 March 2026; accepted on 10 March 2026
Abstract:
Onchocerciasis (river blindness), caused by Onchocerca volvulus, remains a major neglected tropical disease with significant socioeconomic and public health impact in endemic regions. Current therapeutic options are constrained by adverse effects, emerging resistance concerns, and the inability of available drugs to effectively eliminate adult worms. This study applied a computational drug-discovery strategy to evaluate the inhibitory potential of selected phytochemicals against the O. volvulus pi-class glutathione S-transferase (GST), a key detoxification enzyme involved in parasite survival. The target protein (PDB ID: 1TU7) and reference ligand (GSH) were prepared using UCSF Chimera, PyMOL, AutoDockTools, and MGL Tools. A total of 6,500 phytochemicals sourced from Phytochemical databases were screened using Lipinski’s Rule of Five, yielding 1,793 compounds for molecular docking. The reference ligand GSH exhibited a mean binding energy of -4.7 kcal/mol, whereas all screened phytochemicals demonstrated stronger binding, with affinities ranging from -8.0 to -7.1 kcal/mol. The top-ranking compounds are Daturamalakin B (-8.0 kcal/mol), Neveskone (-7.9 kcal/mol), and Daturametelin D (-7.8 kcal/mol) showed the most favourable interactions. All front-runner phytochemicals satisfied Lipinski’s criteria and displayed no mutagenicity, tumourigenicity, reproductive toxicity, or irritant effects based on DataWarrior predictions, indicating good oral drug-likeness and preliminary safety. Overall, these findings indicate that the identified phytochemicals possess superior binding affinities compared to the reference ligand and may serve as promising lead compounds for the development of new anti-onchocerciasis therapeutics.
Keywords:
Onchocerca volvulus; Glutathione S-transferase; Molecular docking; Phytochemicals; Binding affinity; Lipinski’s Rule; Toxicity screening
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