497-23-4, Name is Furan-2(5H)-one, molecular formula is C4H4O2, HPLC of Formula: C4H4O2, belongs to benzofurans compound, is a common compound. In a patnet, author is Sagaama, Abir, once mentioned the new application about 497-23-4.
Molecular docking studies, structural and spectroscopic properties of monomeric and dimeric species of benzofuran-carboxylic acids derivatives: DFT calculations and biological activities
Structural optimization, molecular docking analysis, electronic and vibrational properties have been investigated for the 1-benzofuran-2-carboxylic acid (2BF) and 1-benzofuran-3-carboxylic acid (3BF) using DFT/ B3LYP/6-311 + + G(d,p) level of theory. The theoretical parameters have a very good consistency with the experimental ones. The weak intermolecular interactions were analyzed by different tool such as: Hirshfeld surfaces, topological analysis and natural bond orbital studies. The nonlinear optical properties have been investigated. Molecular electrostatic potential and frontier molecular orbitals (FM0s) analysis have been carried out to understand the reactivity of the molecule. In addition, TD-DFT calculation is initiated to simulate the UV-vis absorption spectrum and to determine several important electronic properties like HOMO-LUMO gap energy and electronic transitions. The complete vibrational assignments and the force constants were reported for monomer and dimers of both acids. The biological activities of the tow acids have been studied via molecular docking analysis. The later calculations prove that the studied acids have an inhibitor effect against cancer and microbial diseases.
I hope this article can help some friends in scientific research. I am very proud of our efforts over the past few months and hope to 497-23-4 help many people in the next few years. HPLC of Formula: C4H4O2.
Reference:
Benzofuran – Wikipedia,
,Benzofuran | C8H6O – PubChem