Comparative quantum-mechanical characterization of the molecules acacetin and curcumin to understand their antioxidant, anti-inflammatory, anticancer, and neuroprotective functions

We present results based on density functional theory (DFT), applying GGA and Perdew-Wang91, comparing the quantum-mechanical characteristics of acacetin (5, 7-dihydroxy-4′ methoxyflavone) and curcumin ((1E, 6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione). Research reports that patients with brain inflammation caused by viruses such as SARS-CoV-2 (long-term COVID-19) and HIV induce an immune response that promotes mental confusion (memory, concentration, and decision-making problems) related to diseases such as Alzheimer’s and Parkinson’s. Clinical research reports propose acacetin and curcumin in the therapy of breast and colorectal cancer. Our results report for the first time that both molecules present sites susceptible to free radical, nucleophilic, and electrophilic attacks. We identified regions that can donate or receive electrons (HOMO–LUMO) necessary for biologically active molecules using the Fukui theory and Mulliken populations. Our results are useful for the design and study of analogs with improved pharmacological properties.