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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 deficiency
and is a common blood disorder. Several synthetic drugs have already
been used, however, low income group people are often unable to
afford the drugs. Use of the plant extract of Hygrophila spinosa T.
anders, known as Kulekhara for anaemic condition is a traditional
practice in Indian subcontinent and China. The present study was
aimed to identify the phytochemicals of this plant, which could be
potent heterotropic effector for oxygen binding of haemoglobin. The
effect of allosteric effectors, such as bezafibrate and/or inositol
hexaphosphate, have already been studied on the unliganded T-state
haemoglobin using spectroscopy viz. absorption, circular dichroism,
Raman and X-ray as well as functional assays. Herein, we document
the binding modes of these potential allosteric heterotropic effectors with T-state
haemoglobin by using molecular docking approach. It is conceivable from the present study
based on molecular docking that a few phytochemicals of H. spinosa can be utilized as lead
compound(s) in future for drug designing to prevent anaemia and haemoglobin related
disorders. 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.


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