Anthelmintic Activity of Pineapple: In Silico Molecular docking and Molecular Dynamics Simulation

Abstract

Abstract Helminths are a major group of pathogens, responsible for a wide range of diseases in human and many other animals through their parasitic interaction with the host. At present a number of helminth species are posing serious threat due to their adroit evasion technique from the immune system and resistance to conventional anti-parasitic drugs. In order to find drug to cope with this challenge, a series of computational analysis was conducted on different compounds identified in Pineapple (Ananas comosus (L.) Merr.). SwissADME tool predicted the drug likeness of the selected compound based on the Lipinski’s rule of five. Out of 33 molecules, five compounds- syringaldehyde, p-hydroxybenzaldehyde, benzaldehyde, phenol and ethyl acetate showed promising binding affinity ranging from − 5.011 to -6.519 as depicted from docking score against tubulin-colchicine, potential receptor site for drug designing against helminths. MM-GBSA analysis showed that Syringaldehyde-1SA0 complex attained lower binding energy of -35.639 kcal/mol relative to ethylacetate, benzaldehyde, p-hydroxybenzaldehyd, and phenol complex. Molecular dynamics simulation results further confirmed the potential anti-helminthic activity of syringaldehyde. The receptor-ligand complex showed promising RMSD and RMSF value of 2.008Å and 1.324Å respectively with the major hydrophobic interactions remaining unchanged even after 10 ns simulation. Thus, in this study, syringaldehyde was found to be a potential inhibitor of the tubulin-cholchicine receptor to prevent the progression of helminthic infection in the host cell. Performance of further clinical experiment with this compound, can reveal its true potential as a novel anti-helminthic drug in near future.