Abstract
Naturally occurring compounds type biacetophenone derivatives have recently received much interest due to their wide spectrum of pharmacological activities. Cynandione A is a promising agent in drug discovery since it inhibited various oxidative stress agents. Our current paper applies DFT approach to consider thermodynamic and kinetic actions in the antioxidative treatment of this compound. At the theoretical level B3LYP/6-311++G(d,p), the SPL-ET route (the sequential proton loss-electron transfer) is the main antioxidative mechanism of cynandione A in methanol and water, and 6-OH can be seen as the best site for antiradical action. In the kinetic reaction with HOO•, 6-OH also establishes the lowest Gibbs energy of activation ΔG# value of 11.7 kcal/mol and the highest rate constant K value of 3.393 ×107 L/mol s in methanol. The complex [Zn(cynandione A)2(H2O)2] is formed with band gap energy Egap of 3.255 eV and induces redshift in the UV-Vis.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.