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 entropy change (?S) suggested that the MARK4-RA complex formation is driven by hydrogen bonding and thus complexation process is seemingly specific. The consequence of MARK4 inhibition by RA was further evaluated by cell-based tau-phosphorylation studies, which suggested that RA inhibited the phosphorylation of tau. The treatment of cancer cells with RA significantly controls cell growth and subsequently induces apoptosis. Our study provides a rationale for the therapeutic evaluation of RA and RA-based inhibitors in MARK4 associated cancers and other diseases

Dr Anas Shamsi is a young aspirant from India, working in the field of public health, cancer therapeutics, drug discovery, protein chemistry, protein biophysics, protein folding, and aggregation and protein-drug interactions. I hold Ph.D. (Biochemistry), awarded from Aligarh Muslim University in 2018 and currently working as a Dr. D.S. Kothari Postdoctoral Fellow (UGC, Govt. of India) under the mentorship of Dr. Asimul Islam at Center for Interdisciplinary Research in Basic Sciences, Jamia Millia, New Delhi, India. My current research focus is on therapeutic strategies targeting cancer and neurodegenerative disorders in terms of protein biochemistry and drug discovery.

Cancer therapeutics research is largely focused on the identification of novel small molecules that can serve as potential leads in drug discovery.  The focus of the group is finding potent and selective new therapeutic agents through the generation, integration, and translation of scientific knowledge. The other aspect of my work is studying the proteins that contribute to biological dysfunctions with a focus mainly devoted to cancer and Alzheimer’s disease. This domain provides an insight into cancer therapeutics and Alzheimer’s therapy.

 Another part of current research focuses on structure-based drug discovery. Structure-based drug design has become a useful and essential part of the drug discovery and possibly the most relevant approach to discover bioactive leads exhibiting high specificity and effectiveness. To date, I have more than 80 publications in international peer reviewed journals highlighting my research skills with a h-index of 21 and i10 index of 44 with more than 1500 citations