Anti-Cancer Properties of Murraya koenigii Constituent Molecules: A Computational Study

Carbonic Anhydrase (CA) is very essential for body cells to maintain body pH. It has different isozymes distributed across different organs of our body. Isozyme CAXII have been linked to the activity of tumor cells in various types of cancers. In this study, we aim to explore potential herbal therapeutics which can be proved to be effective in reducing the activity of CAXII isozyme and hence control activity of tumor cells. The molecules from herbs are important because they show minimum or no side effects. Murraya koenigii (curry leaves) constituent molecules are the centre of this study. Main eight constituent molecules of curry leaves were selected for molecular docking studies via Autodock Tools (ADT). Their various electronic properties, HOMO-LUMO, dipole moment, ESP maps, Heats of formations were calculated before going for docking studies, just to confirm their stability and reactivity. Further to check their druglikeness, Swiss ADME platform was used to scan their ADME profile.Finally, all the geometry optimized ligands were docked into the prepared protein CAXII.The results obtained were promising.Binding affinity of -6.9 Kcal/mol for M6 and -6.4 Kcal/mol for M8 were quite acceptable, which shows both these ligands can be further analysed for their good inhibiting properties towards CAXII to suppress the activity of tumor cells.