Abstract

MOLECULAR DOCKING STUDIES FOR PHYTOCHEMICALS OF HYGROPHILA SPINOSA WITH OXYHAEMOGLOBIN PROTEIN

Sulagna Ray#, Partha Talukdar# and Soumendra Nath Talapatra*

Abstract

Anaemia in human is a global threat. Traditionally, plant extracts of Hygrophila spinosa T. Anders, local name Kulekhara is used to treat anaemic condition. Present in silico study aimed to screen the active compound(s) of H. spinosa, which play an important role in its oxygen binding capacity as heterotrophic allosteric effectors by molecular docking analysis. The oxyhaemoglobin (receptor) of human was obtained from European Protein Databank (1HHO). Twelve phytoconstituents and one synthetic derivative as L35 (2-[4-({[(3,5-dichlorophenyl) amino]carbonyl}amino)phenoxy]-2-methylpropa-noic acid) were studied as ligands for docking study. The present results showed the binding modes of these potential heterotropic allosteric effectors with oxyhaemoglobin during molecular docking screening. It is conceivable from the present study on molecular docking that a few phytoconstituents of H. spinosa can be developed as lead compound(s) in future for drug designing to prevent anaemia related to oxyhaemoglobin. In addition, in vivo and in vitro study of these lead compounds may confirm suitability of this molecular docking.

Keywords: Oxyhaemoglobin; Molecular docking; Hygrophila spinosa; Phytochemicals; Natural compounds; Anaemia control #Equal contribution as first author.