Green synthesis, molecular structure, spectroscopic, ADME, DFT and molecular docking studies on methyl 10-trans,12-cis-octadecadienoate

Abstract

The methyl 10-trans, 12-cis-octadecadienoate (MOD) obtained from the methanol extract of Calotropis gigantea flowers was studied using spectroscopic, computational molecular modelling and DFT methods in the current work. The Calotropis gigantea flowers were collected from the surroundings of Tamil Nadu, India's Thiruvallur district. The preparation for extraction of bioactive compound from Plant - based green synthesis of MOD from Calatropis gigantea. The FTIR spectra of MOD have been measured between in 400 and 4000 cm−1. Density functional theory is employed to determine the geometry of the molecules, vibrational frequencies and geometrical parameters by using B3LYP/6–311++G (d, p) basis set. The identification of the modes of vibration depended on the potential energy distributions (PEDs) which have been computed. The HOMO-LUMO energies, chemical hardness, and electro negativity of the molecule have been determined via the DFT/B3LYP/6–311++G (d, p) method. The intra molecular interactions and hydrogen bonding have been interpreted using natural bond orbital analysis by NBO 3.1 program. UV–Visible absorption spectra in the wavelength range of 200–400 nm was noticed, which indicates a molecular exchange of charges inside the molecule. The time dependent density functional theory (TD-DFT) method adopted for this study to determine the excited states of the title molecule. The Argus Lab application was implemented to evaluate the molecular docking tests that were conducted to look at the anti-cancer capabilities of the MOD molecule against Caspase 3.