The dynamic chemical diversity of the numerous elements, ions and molecules that constitute the basis of life provides wide challenges and opportunities for research. In an article, author is Guest, Ellen E., once mentioned the application of 23814-12-2, Name is 1H-Benzo[d][1,2,3]triazole-5-carboxylic acid. Now introduce a scientific discovery about this category, Formula: https://www.ambeed.com/products/23814-12-2.html.
The urgent need for new treatments for the chronic lung disease idiopathic pulmonary fibrosis (IPF) motivates research into antagonists of the RGD binding integrin alpha v beta 6, a protein linked to the initiation and progression of the disease. Molecular dynamics (MD) simulations of alpha v beta 6 in complex with its natural ligand, pro-TGF-beta 1, show the persistence over time of a bidentate Arg-Asp ligand-receptor interaction and a metal chelate interaction between an aspartate on the ligand and an Mg2+ ion in the active site. This is typical of RGD binding ligands. Additional binding site interactions, which are not observed in the static crystal structure, are also identified. We investigate an RGD mimetic, which serves as a framework for a series of potential alpha v beta 6 antagonists. The scaffold includes a derivative of the widely utilized 1,8-naphthyridine moiety, for which we present force field parameters, to enable MD and relative free energy perturbation (FEP) simulations. The MD simulations highlight the importance of hydrogen bonding and cation-pi interactions. The FEP calculations predict relative binding affinities, within 1.5 kcal mol(-1), on average, of experiments.
These may comprise an expansion of the substrate scope from aromatic and heteroaromatic compounds to other hydrocarbons. If you like, you can also browse other articles about this kind. Thanks for taking the time to read the blog about 23814-12-2, Formula: https://www.ambeed.com/products/23814-12-2.html.
Reference:
1,8-Naphthyridine – Wikipedia,
,1,8-Naphthyridine | C8H6N2 – PubChem