Promising iron(II) complexes of curcumins: designing, density functional theory, and molecular docking

Abstract Curcumin is the key compound of turmeric and was identified as diferuloylmethane. It can be administered through various routes like orally and inhalation. It is hydrophobic, and the bioavailability for oral administration of curcumin is low. It is an important biological promising compound and used for the treatment of patients' suffering from atherosclerosis, colon cancer, hypercholesteremia, inflammatory bowel disease, pancreatic cancer, and so forth. The work aims to design the iron(II) complexes of curcumin and its derivatives. The designed complexes were studied by the density functional theory (DFT) approach for their stability and were investigated based on IR spectra using Gaussian 9.0. Further, curcumin and the iron (II) complexes were explored for their biological potency as inhibitors against the main protease of SARS‐CoV‐2, as well as for antimicrobial and antioxidant activities using molecular docking with the iGemDock. Based on the results, it has been observed that among the iron(II) complexes of curcumin, C1 showed promising biological activities against tyrosinase kinase and the main protease of SARS‐CoV‐2 as well as satisfactory action against Escherichia coli .