Synthesis, characterization, anti-diabetic potential and DFT studies of 7-hydroxy-4-methyl-2-oxo-2H-chromene-8-carbaldehyde oxime

Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
Seyed Mohammad Bagher Hosseini GhazviniHassan Rasouli

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-mana...Continue Reading

Citations

Aug 28, 2020·Frontiers in Chemistry·Vinit Raj, Jintae Lee
Sep 9, 2020·Journal of Biomolecular Structure & Dynamics·Hassan RasouliTeodorico C Ramalho

❮ Previous
Next ❯

Related Concepts

Related Feeds

Advanced Imaging of Cellular Signaling

Cell signaling is a vital mechanism for communication within cells and outside with the environment. Several different signaling pathways have been found and advanced imaging techniques are being developed to visualize the molecules involved in these signaling pathways. Find the latest research in advanced imaging of cellular signaling here.