Journal
JOURNAL OF MOLECULAR STRUCTURE
Volume 1298, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.molstruc.2023.136964
Keywords
Pyridine; FT-IR; UV-Vis; NBO; Molecular Docking
Categories
Ask authors/readers for more resources
The present study synthesized MIP compound from carbinol extract of Hybanthus Enneaspermus using a green synthesis method. Various analysis techniques were used to characterize the molecular structure and properties of MIP, and the results were validated through calculations and experiments. Molecular docking studies were also conducted to evaluate the compound's interaction with lung and kidney cancer-related receptors.
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).
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available