Rosmarinic Acid Exhibits Anticancer Effects via MARK4 Inhibition.

ABSTRACT: Microtubule affinity regulating kinase (MARK4) is a potential drug target for different types of cancer as it controls the early step of cell division. In this study, we have screened a series of natural compounds and finally identified rosmarinic acid (RA) as a potential inhibitor of MARK4. Molecular docking and 500 ns all-atom simulation studies suggested that RA binds to the active site pocket of MARK4, forming enough number of non-covalent interactions with critical residues and MARK4-RA complex is stable throughout the simulation trajectory. RA shows an excellent binding affinity to the MARK4 with a binding constant (K) of 10⁷ M^-1. Furthermore, RA significantly inhibits MARK4 activity (IC₅₀ = 6.204 µM). The evaluation of enthalpy change (∆H) and entrop

SUBMITTER: Anwar S 

PROVIDER: S-EPMC7316822 | biostudies-literature | 2020 Jun

REPOSITORIES: biostudies-literature