Molecular docking studies of filarial β-tubulin protein models with antifilarial phytochemicals

Abstract

Background: Lymphatic filariasis affects millions of people worldwide, majorily people from lower socioeconomic strata, who cannot afford proper medication and seek local treatments, mostly involving the application or administration of plant extracts. Lymphatic filariasis is caused by filarial worms, and it has been reported that tubulin beta chain protein of these worms serves as an important drug target to inhibit their growth and development. This study aims to find phytochemicals which can be used as natural inhibitors of filarial worms by targeting tubulin beta chain protein present in them. Methods: Protein structure homology modeling was carried out to model the target protein of lymphatic filariasis-causing organisms. A total of 105 phytochemicals were screened for their absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties, and 12 phytochemicals which passed all the filters were used for comparative docking studies along with drug albendazole which is proved to bind to tubulin beta chain of roundworms. In silico molecular docking was performed using AutoDock Vina, and several phytochemicals were found to have better binding affinity than albendazole. Results: Based on binding affinity and ADMET properties, hecogenin was selected as the best lead molecule. SwissDock was used to confirm hecogenin which has better binding affinity than albendazole against target proteins. Conclusion: This study suggests that hecogenin and other potent phytochemicals such as (-)-epicatechin, akuammicine, apigenin, boeravinone A, boeravinone B, catechin, diosgenin, rhein, and ruscogenin have promising antifilarial properties and can be used as natural inhibitors of tubulin beta chain of lymphatic filariasis-causing organisms.

Keywords

• Albendazole
• antifilarial phytochemicals
• hecogenin
• molecular docking