Identification of Novel Drug Leads for Receptors Implicated in Migraine from Traditional Ayurvedic Herbs Using in silico and in vitro Methods

Abstract

Background: Migraine is a chronic neurological disorder characterized by headaches along with several physiological and autonomic nervous system symptoms. Research suggests that migraine is a result of multi-gene mutation in combination with psycho-social and environmental factors.Method: Mutated mammalian serotonin hydroxytryptamine receptor 2 (HTR2) implicated as factor causing migraine were retrieved from the National Centre for Biotechnology Information (NCBI), its 3D structure were determined by homology modelling. The 3D structures of phyto-compounds (from Ayurvedic herbs) were retrieved from various databases. The pharmacophore hypothesis was generated for the existing ligands and the phytocompounds were screened against the generated pharmocophoric hypothesis. Ligands were shortlisted based on their fitness score. The selected phytocompounds were screened against HTR2 receptor. Results:The phytocompound having the best docking score and most interactions with the receptor are validated using receptor-ligand binding assay studies with HTR2 receptor in-vitro. Conclusion:Phytocompounds selected as per receptor-ligand binding assay studies.