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. Molecular docking studies was interpreted and recorded the newly synthesis compound against 2YJR and IUSN receptor (lungs and kidney cancer).