Molecular docking analysis of Mentha X Piperita derived ligands for targeting migraine receptors: Identification and evaluation of high-affinity compounds

Abstract

This current research is focused on finding ligands of the Mentha x piperita plant (peppermint) and investigating the interaction of chosen ligands with the migraine receptors. Until now, the chemical drugs used in the treatment of migraine have had many side effects. Traditionally, compounds from the peppermint plant have been used for lowering migraine attacks in Ayurvedic treatments. Hence, various bioactive compounds are chosen as the ligands for this study, with RAMP, 5HT1F, and 5HT1A receptors chosen because of their role in the modulation of physical and neurological pathways. Molecular docking was done using Auto Dock vina 1.5.7 software, and each ligand was selected for further studies using the binding affinity from the molecular docking. The ligands with the lowest binding score are Eriodictyol for RAMP with a score of -7 (Kcal/mol) and Luteolin, Eriodictyol for 5HT1A with a score of -8.6 (Kcal/mol),-8.4 (Kcal/mol) respectively, and Luteolin, Eriodictyol for 5HT1F with the score of 8.9 (Kcal/mol),-8.4 (Kcal/mol) respectively. These ligands for the respective receptors satisfied Lipinski’s rule and had all drug-like properties. The stability and dynamics of the proteinligand complex were studied by the simulation software Sibiolead. The results showed that all selected ligands stably interact with the receptors. Therefore, the findings of current research suggest that the selected ligands can be potential drug candidates capable of targeting the migraine receptors.