Abstract

INTERACTION OF T-STATE HAEMOGLOBIN AND PHYTOCHEMICALS OF HYGROPHILA SPINOSA T. ANDERS: AN APPROACH BY MOLECULAR DOCKING

Soumendra Nath Talapatra#, Partha Talukdar#, Uttam Pal, Nakul Chandra Maiti,
Snehasikta Swarnakar*

Abstract

Anaemia is a condition that develops due to haemoglobin deficiencyand is a common blood disorder. Several synthetic drugs have alreadybeen used, however, low income group people are often unable toafford the drugs. Use of the plant extract of Hygrophila spinosa T.anders, known as Kulekhara for anaemic condition is a traditionalpractice in Indian subcontinent and China. The present study wasaimed to identify the phytochemicals of this plant, which could bepotent heterotropic effector for oxygen binding of haemoglobin. Theeffect of allosteric effectors, such as bezafibrate and/or inositolhexaphosphate, have already been studied on the unliganded T-statehaemoglobin using spectroscopy viz. absorption, circular dichroism,Raman and X-ray as well as functional assays. Herein, we documentthe binding modes of these potential allosteric heterotropic effectors with T-statehaemoglobin by using molecular docking approach. It is conceivable from the present studybased on molecular docking that a few phytochemicals of H. spinosa can be utilized as leadcompound(s) in future for drug designing to prevent anaemia and haemoglobin relateddisorders. Further study should be carried out with R-state haemoglobin and natural compounds from H. spinosa. In addition, functional assay of these lead compounds may confirm suitability of this molecular docking.

Keywords: Molecular docking; Hygrophila spinosa; Allosteric heterotropic effectors; Phytochemicals; Anaemia prevention.