Silva Teixeira, Carla S. published the artcileStudying Haloanisoles Interaction with Olfactory Receptors, Recommanded Product: 2-Methyl-3-(3,4-methylenedioxyphenyl)propionaldehyde, the main research area is odorant haloanisole olfactory receptor association docking mol dynamic simulation; Haloanisoles; homology; molecular docking; molecular dynamics; olfactory receptors.
In this paper, computational means were used to explain and predict the interaction of several odorant mols., including three haloanisoles, 2,4,6-trichloroanisole (TCA), 2,4,6-tribromoanisole (TBA), and 2,4,6-trichlorophenol (TCP), with three olfactory receptors (ORs): OR1A1, OR1A2, and OR3A1. As the X-ray structure of these ORs is not known, the three-dimensional structure of each OR was modeled by homol. modeling. The structures of these ORs were stabilized by mol. dynamic simulations and the complexes of the odorant mols. with each ORs were generated by mol. docking. The theor. results have shown that each OR has distinct but well-defined binding regions for each type of odorant mols. (aldehydes and alcs.). In OR3A1, the aldehydes bind in the bottom region of the binding pocket nearby Ser257 and Thr249. In the paralogues OR1A1 and OR1A2, the aldehydes tend to interact in the top region of the binding pocket and close to a pos. charged lysine. On the other hand, the alcs. interact in the bottom region of the active site and close to a neg. charged aspartate. These results indicate that when aldehydes and alcs. odorants compete in these two ORs, the aldehydes can block the access of the alcs. odorants to their specific binding site. This observation goes in line with the exptl. data that reveals that when the odorant is an aldehyde, a lower quantity of ligand is needed to cause 50% of the maximum response (lower EC50), when compared with the alcs. The theor. results have also allowed to explain the differences in the activity of (S)-(-)-citronellol in the wild-type and mutated OR1A1. The theor. results show that Asn109 has a preponderant role in this matter, since when it is mutated, it leads to a conformational rearrangement of the binding pocket that prevents the interaction of (S)-(-)-citronellol with Asp111 that was shown to be important for the OR activation. The good agreement between the theor. and exptl. results also lead us to study the potential interaction of the haloanisoles, TCA, TBA, and TCP with these ORs. The results have shown that these compounds can compete with other known agonists/antagonists for the access to the binding regions of ORs. These results may partially explain the capability of these compounds to give a musty odor to food and beverages at very low concentrations
ACS Chemical Neuroscience published new progress about Alcohols Role: BSU (Biological Study, Unclassified), BIOL (Biological Study). 1205-17-0 belongs to class isoquinoline, name is 2-Methyl-3-(3,4-methylenedioxyphenyl)propionaldehyde, and the molecular formula is C11H12O3, Recommanded Product: 2-Methyl-3-(3,4-methylenedioxyphenyl)propionaldehyde.
Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem