Green synthesis, spectroscopic investigation, quantum chemical and molecular docking studies of 3-methylisoxazolo [4,5-b]pyridine

The present work, synthesized molecular compound of MIP from carbinol extract of Hybanthus Enneaspermus by green synthesis method. The GC-MS analysis method has validated the molecular structure of MIP and revealed structural characteristics. FT-IR and UV-Visible spectra have been used to characterize the newly synthesized molecular molecule. DFT calculations employing the B3LYP/6-311++G(d,p) basis set are used to analyses the optimized molecular geometry and vibrational frequencies of the MIP compound. The Homo-Lumo energy gap of the MIP molecules is 5.4793 eV. The interaction (intra-inter, hydrogen bonding, and charge delocalization) of MIP molecules computed by NBO 3.1 program. TD-DFT was used to describe the electronic transition of ground state to excited state and compare with the recorded UV-Visible absorption spectra of MIP compounds. Mo-lecular docking studies was interpreted and recorded the newly synthesis compound against 2YJR and IUSN receptor (lungs and kidney cancer).