Authors: Mohit M. Jain; Nirmala Kumari; Geeta Rai
Addresses: Neiss Wellness India Limited, Mumbai 400064, India ' Neiss Wellness India Limited, Mumbai 400064, India ' Department of Molecular and Human Genetics, Banaras Hindu University, Varanasi 221005, India
Abstract: Calcitonin gene-related peptide (CGRP) is involved in triggering migraine. Many strategies for antimigraine drug designing have been employed using various CGRP antagonist/ligands but most of them have failed due to their inability to reach target CGRP receptor as they get metabolised before conferring their pharmacological action and they are also toxic to the liver. In the present study, we evaluated the binding of our active ligands present in real veggies with the CGRP receptor crystal structure and compared their binding energy and affinity with other reference anti-migraine drugs/ligands present in the market. A high-throughput screening comprising of molecular docking, Absorption, Distribution, Metabolism, Excretion and Toxicity predictions, logP values and % of human oral absorption value led to the identification of two potential compounds present in live green real veggies which could be considered for anti-migraine activity with better binding affinities than the reference drugs used and with liver-protective properties.
Keywords: calcitonin gene-related peptides; CGRP receptors; migraine; veggies; glucosinolate; sulforaphane; indole-3-carbinol; carnitine; in silico studies; anti-migraine drugs; drug design; active ligands; binding energy; molecular docking; human oral absorption; liver protection; green vegetables.
International Journal of Computational Biology and Drug Design, 2015 Vol.8 No.1, pp.54 - 61
Received: 11 Feb 2014
Accepted: 20 Aug 2014
Published online: 07 Apr 2015 *