Isolation, Identification, Molecular and Electronic Structure, Vibrational Spectroscopic Investigation, and Anti-HIV-1 Activity of Karanjin Using Density Functional Theory

Abstract

“Karanjin” (3-methoxy furano-2,3,7,8-flavone) is an anti-HIV drug, and it is particularly effective in the treatment of gastric problems. The method of isolation of “Karanjin” followed the Principles of Green Chemistry (eco-friendly and effortless method). The optimized geometry of the “Karanjin” molecule has been determined by the method of density functional theory (DFT). Using this optimized structure, we have calculated the infrared wavenumbers and compared them with the experimental data. The calculated wavenumbers are in an excellent agreement with the experimental values. On the basis of fully optimized ground-state structure, TDDFT//B3LYP/LANL2DZ calculations have been used to determine the low-lying excited states of Karanjin. Based on these results, we have discussed the correlation between the vibrational modes and the crystalline structure of “Karanjin.” A complete assignment is provided for the observed FTIR spectra. This is the first report of the isolation, molecular and electronic structure using vibrational spectroscopic investigation, density functional theory, and anti-HIV-1 activity of “Karanjin.”

Comparative Study of Molecular Docking, Structural, Electronic, and Fukui Function Studies on Favipiravir and its Newly Designed Derivatives (Potential Inhibitors) for COVID‐19 Protease

“…[11][12][13] These results motivated us to develop new species (possibly drugs) from favipiravir, perform comparative molecular docking, and reexamine their biological and pharmacological activities. As part of an ongoing study, [14][15][16][17] a comparative study of molecular docking, structure, electrons, and Fukui functional studies on favipiravir and its newly developed derivative of the COVID-19 protease (potential inhibitor) is conducted. As far as we know, comparative studies of these species are not reported in the literature.…”

Surface-enhanced Raman scattering from copper nanoparticles treated furanoflavonoid karanjin

“…Flavonoids are known to exhibit strong antioxidant properties and are also one of the main components of many natural dyes making it very useful in pharmaceutical and textile industries [20]. One of such compounds is karanjin (3-methoxy furano-2,3,7,8flavone), a bioactive furanoflavonoid isolated from the seeds of Pongamia pinnata [21,22]. Keeping in view the importance of the detection of such flavonoids, the prepared Cu NPs have been used to increase the Raman intensity of karanjin through SERS.…”