Molecular docking and in silico assessment of phytochemicals as potential antifilarial agents against Wuchereria bancrofti
1 Department of Pharmaceutical and Medicinal Chemistry, Faculty of Pharmaceutical Sciences, Chukwuemeka Odumegwu Ojukwu University Igbariam, Anambra State, Nigeria.
2 Department of Pharmacology and Therapeutics, Faculty of Basic Medical science, Delta State University, Delta State, Nigeria.
3 Department of Pharmaceutics and Pharmaceutical Technology, Faculty of Pharmaceutical Sciences, Chukwuemeka Odumegwu Ojukwu University Igbariam, Anambra State, Nigeria.
4 Department of Biological Sciences, Faculty of Science, Federal University of Kashere Gombe State, Nigeria.
Research Article
International Journal of Biological and Pharmaceutical Sciences Archive, 2026, 11(02), 149-158.
Article DOI: 10.53771/ijbpsa.2026.11.2.0051
Publication history:
Received on 25 April 2026; revised on 04 June 2026; accepted on 06 June 2026
Abstract:
Wuchereria bancrofti's effects were first mentioned in ancient writings. Elephantiasis is the name given to the disease by ancient Greek and Roman writers because they observed similarities between the thickened, cracked skin and enlarged limbs of infected individuals, similar to those of elephants. The infection may progress to lymphatic filariasis if treatment is not received. Rarely, it can also result in tropical pulmonary eosinophilia. To effectively determine the binding affinities of selected phytochemicals against the proteins of Wuchereria bancrofti using molecular docking simuation. We determined the binding affinities of the phytochemicals against the protein of the Wuchereri bancrofti. About 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. The 3D structure of the target protein with PDB code 84EF was downloaded from the protein data bank, it was prepared using pymol, USCF Chimera 1.10.1 and Autodock tools vs 1.5.6. The Reference ligand was also downloaded. They were prepared for molecular docking using Autodock tools vs 1.5.6. Validation of docking protocol and Molecular docking was done using Autodock vina 4.2.6 on linux operating system ( ubuntu )-20.04. After the molecular docking, the front runners showed high binding affinity; swietenolide has the value -11.1 kcal/mol, Beta-methyl oleanate has the value -10.8 kcal/mol, Teucrin G has the value -10.5 kcal/mol, Tingenin B has the value -10.4 etc. Comparing all the phytochemicals, it can be seen that across all the receptors, swietenolide had more binding affinities followed by Beta-methyl oleanate, Teucrin G, Tingenin B and followed by others. Thus, it can be predicted that Swietenolide among others can be used in the treatment of Lymphatic Filariasis caused by Wuchereria bancrofti.
Keywords:
Wuchereria bancrofti; Lymphatic filariasis; Phytochemicals; Molecular docking; In silico drug discovery; Drug-likeness
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