Date of Award


Document Type


Degree Name

Master of Science (MS)



First Advisor

Dr. Ranjit Vija an

Second Advisor

Dr. Rabah Iranthi

Third Advisor

lam Khan


Cancer is one of the leading cause of deaths in the world. Vast majority of contemporary cancer therapies have side effects. Dietary plants and plant-based products have been shown to reduce the severity of the condition with minimal or no side effects. However, the precise molecular interactions that lead to this are largely unknown. In this study, several target proteins in cancer pathways were chosen and a collection of chemical derived from plants, or phytochemicals, were virtually screened in silico using molecular docking techniques. Furthermore, the docking modes were subjected to extended molecular dynamics (MD) simulations. The pharmacokinetic properties of these phytochemicals were also checked using in silico prediction techniques. A short list of phytochemicals were identified, including ellagic acid, macrocarpal A, epigallocatechin gallate and quercetin, which appeared to bind to the protein Rab5A, a GTPase involved in intracellular membrane trafficking. MD simulations also produced stable interactions between the protein and the ligands. These molecules also showed an acceptable drug score and could therefore be subjected to further validation.

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Biology Commons