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A. M. Kulakova, T. M. Zakharova, F. D. Mulashkin, E. O. Terekhova, M. G. Khrenova
Estimation of dissociation constant of ARS-1620
complex with KRASG12C protein by molecular modeling
Abstract
The paper presents the results of the
estimation of KRASG12C.GDP.ARS-1620 complex dissociation
constant. The ARS-1620 is a potential inhibitor of cellular signal transduction
of KRAS enzyme with the oncogenic mutation G12C. Dissociation constant value
estimated by molecular docking is 280 nM and 0.3±0.1 nM within the
molecular dynamics combined with the Hamilton replica exchange umbrella
sampling approach.
Key words: RAS, ARS-1620, molecular
docking, molecular dynamics, H-REUS.
Copyright (C) Chemistry Dept., Moscow State University, 2002
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