Ciordia, Myriam published the artcileApplication of Free Energy Perturbation for the Design of BACE1 Inhibitors, Name: (3-Chloro-5-cyanophenyl)boronic acid, the publication is Journal of Chemical Information and Modeling (2016), 56(9), 1856-1871, database is CAplus and MEDLINE.
Novel spiroaminodihydropyrroles probing for optimized interactions at the P3 pocket of β-secretase 1 (BACE1) were designed with the use of free energy perturbation (FEP) calculations The resulting mols. showed pIC50 potencies in enzymic BACE1 inhibition assays ranging from approx. 5 to 7. Good correlation was observed between the predicted activity from the FEP calculations and exptl. activity. Simulations run with a default 5 ns approach delivered a mean unsigned error (MUE) between prediction and experiment of 0.58 and 0.91 kcal/mol for retrospective and prospective applications, resp. With longer simulations of 10 and 20 ns, the MUE was in both cases 0.57 kcal/mol for the retrospective application, and 0.69 and 0.59 kcal/mol for the prospective application. Other considerations that impact the quality of the calculations are discussed. This work provides an example of the value of FEP as a computational tool for drug discovery.
Journal of Chemical Information and Modeling published new progress about 915763-60-9. 915763-60-9 belongs to chlorides-buliding-blocks, auxiliary class Chloride,Nitrile,Boronic acid and ester,Benzene,Boronic Acids,Boronic acid and ester, name is (3-Chloro-5-cyanophenyl)boronic acid, and the molecular formula is C7H5BClNO2, Name: (3-Chloro-5-cyanophenyl)boronic acid.
Referemce:
https://en.wikipedia.org/wiki/Chloride,
Chlorides – an overview | ScienceDirect Topics