Gao, Zhipei published the artcileMolecular dynamics simulations based on 1-phenyl-4-benzoyl-1-hydro-triazole ERRα inverse agonists, Product Details of C18H18N4O, the publication is International Journal of Molecular Sciences (2021), 22(7), 3724, database is CAplus and MEDLINE.
Estrogen-related receptor α(ERRα), which is overexpressed in a variety of cancers has been considered as an effective target for anticancer therapy. ERRα inverse agonists have been proven to effectively inhibit the migration and invasion of cancer cells. As few crystalline complexes have been reported, mol. dynamics (MD) simulations were carried out in this study to deepen the understanding of the interaction mechanism between inverse agonists and ERRα. The binding free energy was analyzed by the MM-GBSA method. The results show that the total binding free energy was pos. correlated with the biol. activity of an inverse agonist. The interaction of the inverse agonist with the hydrophobic interlayer composed of Phe328 and Phe495 had an important impact on the biol. activity of inverse agonists, which was confirmed by the decomposition of energy on residues. As Glu331 flipped and formed a hydrogen bond with Arg372 in the MD simulation process, the formation of hydrogen bond interaction with Glu331 was not a necessary condition for the compound to act as an inverse agonist. These rules provide guidance for the design of new inverse agonists.
International Journal of Molecular Sciences published new progress about 1437325-71-7. 1437325-71-7 belongs to triazoles, auxiliary class Benzenes, name is (2-Aminophenyl)(1-(3-isopropylphenyl)-1H-1,2,3-triazol-4-yl)methanone, and the molecular formula is C18H18N4O, Product Details of C18H18N4O.
Referemce:
https://en.wikipedia.org/wiki/1,2,3-Triazole,
Triazoles – an overview | ScienceDirect Topics