Pretražite po imenu i prezimenu autora, mentora, urednika, prevoditelja

Napredna pretraga

Pregled bibliografske jedinice broj: 1003050

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


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 (međunarodna recenzija, članak, znanstveni)


CROSBI ID: 1003050 Za ispravke kontaktirajte CROSBI podršku putem web obrasca

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

Autori
Šinko, Goran

Izvornik
Chemico-biological interactions (0009-2797) 308 (2019); 216-223

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

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

Sažetak
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.

Izvorni jezik
Engleski

Znanstvena područja
Kemija, Farmacija



POVEZANOST RADA


Projekti:
HRZZ-IP-2013-11-4307 - Dizajn, sinteza i evaluacija novih protuotrova kod trovanja živčanim bojnim otrovima i pesticidima (CHOLINESTERASE) (Kovarik, Zrinka, HRZZ - 2013-11) ( POIROT)

Ustanove:
Institut za medicinska istraživanja i medicinu rada, Zagreb

Profili:

Avatar Url Goran Šinko (autor)

Citiraj ovu publikaciju

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 (međunarodna recenzija, članak, znanstveni)
Šinko, G. (2019) Assessment of scoring functions and in silico parameters for AChE-ligand interactions as a tool for predicting inhibition potency. Chemico-biological interactions, 308, 216-223 doi:10.1016/j.cbi.2019.05.047.
@article{article, author = {\v{S}inko, G.}, year = {2019}, pages = {216-223}, DOI = {10.1016/j.cbi.2019.05.047}, keywords = {AChE, drug discovery, affinity evaluation, scoring function, inhibition constant}, journal = {Chemico-biological interactions}, doi = {10.1016/j.cbi.2019.05.047}, volume = {308}, issn = {0009-2797}, title = {Assessment of scoring functions and in silico parameters for AChE-ligand interactions as a tool for predicting inhibition potency}, keyword = {AChE, drug discovery, affinity evaluation, scoring function, inhibition constant} }

Časopis indeksira:


  • Current Contents Connect (CCC)
  • Web of Science Core Collection (WoSCC)
    • Science Citation Index Expanded (SCI-EXP)
    • SCI-EXP, SSCI i/ili A&HCI
  • Scopus
  • MEDLINE


Citati





    Contrast
    Increase Font
    Decrease Font
    Dyslexic Font