Discovery of medicinal herbal compounds with potential anti-cancer activities against microtubule affinity-regulating kinase (MARK4) in cancer therapy

Abstract

MARK4 belongs to the serine/threonine family and is found to be involved in apoptosis and many other regulatory pathways. Therefore, MARK4 is considered a potential target for cancer therapy. HTVS and XP of LOTUS and NPACT revealed that Ligand 11 and Ligand 7 respectively show good binding affinity along with ADME properties towards MARK 4. Further MD simulations for 50 ns suggested that the binding mechanism of Ligand 11 and 7 stabilizes the MARK4 by forming a stable complex. Both the ligands were bound to the active site of MARK4. This work provides new insight into the use of Ligand 7 and Ligand 11, which was obtained from herbal extracts belonging to the class of Flavonoids and Megastigmanes, respectively, showing anticancer activities. The MD simulation studies suggest that Ligand 11 and Ligand 7 can be considered as potential inhibitors to MARK 4. Overall, this study provides an experimental evaluation of the herbal compounds identified during the study against MARK 4-associated cancer.