Nalazite se na CroRIS probnoj okolini. Ovdje evidentirani podaci neće biti pohranjeni u Informacijskom sustavu znanosti RH. Ako je ovo greška, CroRIS produkcijskoj okolini moguće je pristupi putem poveznice www.croris.hr
izvor podataka: crosbi

Assessment of scoring functions and in silico parameters for AChE-ligand interactions as a tool for predicting inhibition potency (CROSBI ID 265268)

Prilog u časopisu | izvorni znanstveni rad | međunarodna recenzija

Šinko, Goran Assessment of scoring functions and in silico parameters for AChE-ligand interactions as a tool for predicting inhibition potency // Chemico-biological interactions, 308 (2019), 216-223. doi: 10.1016/j.cbi.2019.05.047

Podaci o odgovornosti

Šinko, Goran

engleski

Assessment of scoring functions and in silico parameters for AChE-ligand interactions as a tool for predicting inhibition potency

In this study, 68 crystal structures of complexes between acetylcholinesterase (AChE, EC 3.1.1.7) and its ligands, deposited in the PDB, were analyzed by scoring the functions: LigScore1, LigScore2, PLP1, PLP2, Jain, PMF and PMF04. The scores derived from scoring functions were correlated with an inhibition constant for each ligand (Ki or IC50) in a broad range 10-3 – 10-12 M. The linear correlation model resulted in the highest coefficient of determination (r2) for the PLP2 function, 0.591. The LigScore1 function resulted in the lowest r2 value of 0.226. The PubChem database was the source of in silico computed ligand properties which were then correlated with an inhibition constant for each ligand. For the purposes of this study, two additional non-PubChem parameters were evaluated: total and relative number of sp2 hybridized atoms in the ligand. A high coefficient of determination (r2>0.5) was calculated for the following parameters: the number of heavy atoms, molecular mass, and number of atoms with sp2 hybridization. The PLP2 scoring function is a good candidate for drug discovery related to AChE, although a better scoring function could be developed with a higher number of crystal structures of AChE complexes and more reliable kinetic data.

AChE ; drug discovery ; affinity evaluation, scoring function ; inhibition constant

nije evidentirano

nije evidentirano

nije evidentirano

nije evidentirano

nije evidentirano

nije evidentirano

Podaci o izdanju

308

2019.

216-223

objavljeno

0009-2797

1872-7786

10.1016/j.cbi.2019.05.047

Povezanost rada

Kemija, Farmacija

Poveznice
Indeksiranost