Chemistry is the science of change. But why do chemical reactions take place? Why do chemicals react with each other? The answer is in thermodynamics and kinetics, Recommanded Product: 23814-12-2, 23814-12-2, Name is 1H-Benzo[d][1,2,3]triazole-5-carboxylic acid, SMILES is O=C(C1=CC=C(NN=N2)C2=C1)O, belongs to naphthyridines compound. In a document, author is Guest, Ellen E., introduce the new discover.
Molecular Simulation of alpha v beta 6 Integrin Inhibitors
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.
A reaction mechanism is the microscopic path by which reactants are transformed into products. Each step is an elementary reaction. In my other articles, you can also check out more blogs about 23814-12-2. Recommanded Product: 23814-12-2.
Reference:
1,8-Naphthyridine – Wikipedia,
,1,8-Naphthyridine | C8H6N2 – PubChem