Modeling comparative selectivity profiles of kinase inhibitors using FEP/MD protocol

Modeling comparative selectivity profiles of kinase inhibitors using FEP/MD protocol Full article

Journal

Mendeleev Communications
ISSN: 1364-551X , E-ISSN: 0959-9436

Output data

Year: 2017, Volume: 27, Number: 4, Pages: 349-351 Pages count : 3 DOI: 10.1016/j.mencom.2017.07.009

Authors

Stroylov Victor S. ^1,2 , Katkov Daniil V. ³ , Titov Ilya Yu. ^1,2 , Stroganov Oleg V. ^1,2 , Novikov Fedor N. ^1,2 , Chilov Ghermes G. ^1,2 , Svitanko Igor V. ²

Affiliations

1	MolTech Ltd., 119992 Moscow, Russian Federation
2	N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, 119991 Moscow, Russian Federation
3	Department of Fundamental Medicine, M. V. Lomonosov Moscow State University, 119991 Moscow, Russian Federation

Free energy perturbation (FEP)-based molecular modeling simulation of 5-fluoropyrimidine and 1,3,5-triazine derivatives followed by their synthesis and experimental evaluation have been carried out to estimate kinase selectivity profile. 5-Fluoropyrimidine derivatives show similar binding affinity for c-Src, Btk and Jak1 kinases, while 1,3,5-triazine derivatives demonstrate c-Src kinase selectivity.

Stroylov V.S. , Katkov D.V. , Titov I.Y. , Stroganov O.V. , Novikov F.N. , Chilov G.G. , Svitanko I.V.
Modeling comparative selectivity profiles of kinase inhibitors using FEP/MD protocol
Mendeleev Communications. 2017. V.27. N4. P.349-351. DOI: 10.1016/j.mencom.2017.07.009 WOS Scopus OpenAlex

Web of science:	WOS:000408783800008
Scopus:	2-s2.0-85026410662
OpenAlex:	W2742096657

DB	Citing
OpenAlex	2
Scopus	2
Web of science	2