Harini, K. published the artcileComputational approaches for decoding select odorant-olfactory receptor interactions using mini-virtual screening, Application of 2-Methyl-3-(3,4-methylenedioxyphenyl)propionaldehyde, the main research area is odorant olfactory receptor interaction mol dynamics simulation.
Olfactory receptors (ORs) belong to the class A G-Protein Coupled Receptor superfamily of proteins. Unlike G-Protein Coupled Receptors, ORs exhibit a combinatorial response to odors/ligands. ORs display an affinity towards a range of odor mols. rather than binding to a specific set of ligands and conversely a single odorant mol. may bind to a number of olfactory receptors with varying affinities. The diversity in odor recognition is linked to the highly variable transmembrane domains of these receptors. The purpose of this study is to decode the odor-olfactory receptor interactions using in silico docking studies. In this study, a ligand (odor mols.) dataset of 125 mols. was used to carry out in silico docking using the GLIDE docking tool (SCHRODINGER Inc Pvt LTD). Previous studies, with smaller datasets of ligands, have shown that orthologous olfactory receptors respond to similarly-tuned ligands, but are dramatically different in their efficacy and potency. Ligand docking results were applied on homologous pairs (with varying sequence identity) of ORs from human and mouse genomes and ligand binding residues and the ligand profile differed among such related olfactory receptor sequences. This study revealed that homologous sequences with high sequence identity need not bind to the same/ similar ligand with a given affinity. A ligand profile has been obtained for each of the 20 receptors in this anal. which will be useful for expression and mutation studies on these receptors.
PLoS One published new progress about Binding energy. 1205-17-0 belongs to class isoquinoline, name is 2-Methyl-3-(3,4-methylenedioxyphenyl)propionaldehyde, and the molecular formula is C11H12O3, Application of 2-Methyl-3-(3,4-methylenedioxyphenyl)propionaldehyde.
Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem