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Akbar Mobinikhaledi

Akbar Mobinikhaledi

Academic rank: Professor
ORCID: https://orcid.org/0000-0002-9732-7282
Education: PhD.
ScopusId: 6701730547
Faculty: Science
Address: Arak University
Phone:

Research

Title
Synthesis, characterization, anti-diabetic potential and DFT studies of 7-hydroxy-4-methyl-2-oxo-2H-chromene-8-carbaldehyde oxime
Type
JournalPaper
Keywords
7-Oxime Vibrational spectra NMR spectra FMO Molecular docking Diabetes mellitus
Year
2018
Journal Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
DOI
Researchers Seyed Mohammad Bagher Hosseini Hosseini-Ghazvini ، Parvin Safari ، Akbar Mobinikhaledi ، Hassan Moghanian

Abstract

A new compound named 7-hydroxy-4-methyl-2-oxo-2H-chromene-8-carbaldehyde oxime (7-Oxime) was synthesized and characterized by FT-IR, FT-Raman, 1H NMR and 13C NMR techniques. The conformer possibilities were studied to find the most stable conformer and its molecular geometry. Then, the dimer form of the most stable monomer was built and optimized. Density functional theory (DFT) B3LYP method with 6-311++G(d, p) basis set was applied to analyze the molecular electrostatic potential (MEP), HOMO and LUMO orbitals, the vibrational wavenumbers, the infrared intensities, the Raman scattering activities and several thermodynamic properties (at different temperatures). The stability of the molecule derived from hyperconjugative interactions and charge delocalization has been analyzed by using natural bond orbital (NBO) analysis. In order to find the possible inhibitory activity of 7-Oxime, an accurate molecular blind docking simulation was performed. The results indicated that the mentioned compound has a good binding affinity to interact with the active sites of human α-glucosidase and α-amylase. For the first time, our computational finding suggests that this compound has a potential to be used as a supplementary agent in the pre-management of diabetes mellitus.