Molecular Structure, Spectroscopic Investigation, Docking and in Vitro Cytotoxicity Studies of 7-Methoxycoumarin as anti-Leukemia Agent
M. Ramuthai, S. Jeyavijayan, Naidu Dhanpal Jayram
Abstract
The vibrational assignments of 7-methoxycoumarin (7MC), a potential anticancer agent, have been studied by the experimental (FTIR and FT-Raman) and theoretical methods. The density functional theory DFT- B3LYP technique with cc-pVTZ basis set is utilized to examine the molecular geometry, electrostatic potential (MEP), infrared intensities, Raman activities, Mulliken charge and thermodynamic limits. The molecular charge exchange in orbitals has been examined by natural bond orbital (NBO) analysis. HOMO-LUMO transition and the UV absorption by using TD-DFT approach have been investigated. The molecular docking studies have been executed for interaction of 7MC with the sites of human Bruton tyrosine kinase (BTK), Phosphoinositide 3'-kinase (PI3K) and Spleen Associated Tyrosine Kinase (SYK). MTT assay is used to study the anticancer activity of 7MC through five human cancer cell lines (A-549, HEPG2, HEp2, MCF-7, and HL-60). The results suggested that the 7MC can have possibly been used as an agent of anti-leukemia efficacy.