V. S. Stroylov, D. V. Katkov, I. Yu. Titov, O. V. Stroganov, F. N. Novikov, G. G. Chilov, I. Svitanko, “Modeling comparative selectivity profiles of kinase inhibitors using FEP/MD protocol”, Mendeleev Commun., 2017, Volume 27, Issue 4,Pages <nobr>349

This article is cited in 2 papers

Communications

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

V. S. Stroylov^ab, D. V. Katkov^c, I. Yu. Titov^ab, O. V. Stroganov^ab, F. N. Novikov^ab, G. G. Chilov^ab, I. Svitanko^a

^a N.D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, Moscow, Russian Federation
^b MolTech Ltd, Moscow, Russian Federation
^c Department of Fundamental Medicine, M.V. Lomonosov Moscow State University, Moscow, Russian Federation

Abstract: 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.

Language: English

DOI: 10.1016/j.mencom.2017.07.009