Modeling of novel CDK7 inhibitors activity by molecular dynamics and free energy perturbation methods

Modeling of novel CDK7 inhibitors activity by molecular dynamics and free energy perturbation methods Full article

Journal

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

Output data

Year: 2020, Volume: 30, Number: 4, Pages: 430-432 Pages count : 3 DOI: 10.1016/j.mencom.2020.07.008

Authors

Rusina Polina V. ^1,2 , Titov Ilya Yu. ^3,2 , Panova Maria V. ² , Stroylov Victor S. ^3,2 , Abdyusheva Yana R. ^2,4 , Murlatova Elizaveta Yu. ^2,4 , Svitanko Igor V. ^2,4 , Novikov Fedor N. ^3,2

Affiliations

1	Department of Chemistry, M. V. Lomonosov Moscow State University, 119991 Moscow, Russian Federation
2	N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, 119991 Moscow, Russian Federation
3	MolTech Ltd., 119992 Moscow, Russian Federation
4	National Research University Higher School of Economics, 101000 Moscow, Russian Federation

Although CDK7 inhibitors are considered to be potential anticancer drugs, all inhibitors developed so far have significant disadvantages preventing their further use. We have developed a new CDK7 inhibitor scaffold lacking hepatotoxicity using molecular dynamics (MD) and free energy perturbation (FEP/MD) methods, and were able to double its binding affinity after additional research. The combination of MD and FEP/MD methods was shown to be a valuable instrument for the development of novel and potent CDK7 inhibitors for anticancer therapy.

Rusina P.V. , Titov I.Y. , Panova M.V. , Stroylov V.S. , Abdyusheva Y.R. , Murlatova E.Y. , Svitanko I.V. , Novikov F.N.
Modeling of novel CDK7 inhibitors activity by molecular dynamics and free energy perturbation methods
Mendeleev Communications. 2020. V.30. N4. P.430-432. DOI: 10.1016/j.mencom.2020.07.008 WOS Scopus OpenAlex

Web of science:	WOS:000557884000008
Scopus:	2-s2.0-85088971592
OpenAlex:	W3047505945

DB	Citing
OpenAlex	4
Scopus	4
Web of science	4