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.

An insight for the interaction of drugs (acyclovir/ganciclovir) with various ionic liquids: DFT calculations and molecular docking

“…[ 24,29 ] Optimized geometries of molecules have been used to calculate the highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO) energy by applying full NBO program as executed in the Gaussian. [ 29–31 ] By using E HOMO and E LUMO energy values for the designed molecules to calculate electronic terms like E HOMO − E LUMO , E HOMO + E LUMO , chemical hardness (ɳ), electronegativity (χ), softness (S), chemical potential (μ), and global electrophilicity index (ω), were estimated based on Equations – as given below. Therefore, the need to get the structural properties of structures, thermodynamic parameters such as electronic and zero‐point energies, electronic and thermal energies, electronic and thermal enthalpies, electronic and thermal free energies, optimization energy, and dipole moment are calculated.…”

L-amino-acids as immunity booster against COVID-19: DFT, molecular docking and MD simulations

“…This has attracted the researchers to explore the role of amino-acids against the main protease of SARS-CoV-2 to decrease the infection from SARS-CoV-2 in patients and save their life. [3] , [4] , [5] , [6] , [7] Till data millions of people got infected due to this virus and known as COVID-19. Computational tools can be used to study the inhibition of main protease of SARS-CoV-2 using the amino-acids, Density function theory (DFT) approach is used to know about the thermodynamic parameters of the amino-acids using the Gaussian and the Gaussview (interface).…”

An insight of novel eutectic mixture between thiazolidine‐2,4‐dione and zinc chloride: Temperature‐dependent density functional theory approach

“…Structures of the thiazolidine‐2,4‐dione (T) and the zinc chloride (Z) are in Figure 2. Further, they were investigated through density functional theory (DFT) approach in gaseous state via calculating different parameters at 298 K, 323 K, and 348 K. [ 31–36 ]…”

“…Different thermodynamic parameters, means optimization energy, enthalpy, free energy, zero‐point energy, and thermal energy for the structures given in Table 1 are calculated at different temperatures at 298 K, 323 K, and 348 K as in Table 3a and the uncertainy of the data is given in Table 3b. [ 32–36 ] Further, change in free energy for the formation of the DESs is calculated as in Table 4 Further, different physiochemical descriptors are determined using the energy of frontier molecular orbitals. The representation of highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO), and optimized geometry are extracted after the calculations as in Figure 3.…”