Herein, we report novel Co­(II) and V­(IV) complexes synthesized from an (E)-2-(((2-((2-hydroxyethyl)­amino)­quinolin-3-yl)­methylene)­amino)­ethan-1-ol ligand (L), cobalt­(II) chloride hexahydrate, and vanadyl­(IV) sulfate in methanolic solutions. The ligand and the complexes were characterized by 1H NMR spectroscopy,13C NMR spectroscopy, UV–visible spectroscopy, fluorescence spectroscopy, FT-IR spectroscopy, powder X-ray diffraction (PXRD), scanning electron microscopy–energy dispersive X-ray spectroscopy (SEM–EDX), mass spectroscopy (MS), thermal analysis, and molar conductance. The FT-IR spectral data showed that the ligand adopted a tridentate fashion when binding with the metal ions via the nitrogen atoms of the imine (CN) and amine (N–H), and the oxygen atom of the hydroxyl group (O–H). The PXRD and SEM results indicated that the complexes are amorphous in nature. The density functional theory (DFT) calculated absorption and IR spectra agree very well with the corresponding experimental results. The antibacterial activities of the free ligand and its complexes were evaluated using a paper disk diffusion method. The complexes have better percent activitiy index than the free ligand. The cobalt complex exhibited a more recognizable antibacterial activity than the vanadium complex, specifically against Pseudomonas aeruginosa with a mean inhibition zone of 18.62 ± 0.19 mm, when compared with the positive control, ciprofloxacin, with a mean inhibition zone of 22.98 ± 0.08 mm at the same concentration. Furthermore, the antioxidant activities of the free ligand and its metal complexes were also determined in vitro using 2,2-diphenyl-1-picrylhydrazyl. The ligand exhibited less in vitro antioxidant activity than its transition metal complexes, in which the cobalt complex has a better antioxidant activity with half-inhibitory concentrations (IC50 of 16.01 μg/mL) than the ligand and the vanadium complex. Quantum molecular descriptors from the DFT calculations further support the experimental results. Molecular docking analysis also shed more light on the biological activities of the novel cobalt and vanadium complexes.

Indigenous medicinal plant of Ethiopia has been applied for the first time to investigate the synergistic influence of phytoconstituents in green copper nanoparticles (g-Cu NPs) towards the enhancement of antimicrobial properties of NPs. We report the green synthesis of Cu NPs using Hagenia abyssinica (Brace) JF. Gmel. leaf extract. The synthesized g-Cu NPs were characterized by UV-visible, UV-DRS, FT-IR, XRD, SEM, EDXA, TEM, HRTEM, and SAED techniques. The maximum absorbance, λmax, was found to be 403 nm for g-Cu NPs due to surface plasmon resonance. The energy gap, Eg of NPs, was found to be 2.19 eV. FTIR spectra confirmed the presence of polyphenols, tannins, and glycosides in the leaf extract of Hagenia abyssinica. The spectral band at 740 cm-1 is a characteristic of interaction between Cu and biomolecules of the extract. The XRD analysis revealed that the g-Cu NPs appears to be more crystalline in nature. SEM and TEM micrographs showed a mix of spherical, hexagonal, triangular, cylindrical, and irregularly shaped Cu particles. The average particle size of NPs was found to be 34.76 nm by ImageJ analysis. EDX analysis confirmed the presence of copper in the g-Cu NPs. In addition, the SAED pattern of g-Cu NPs presented concentric circular patterns for 4 major planes of crystalline copper and its oxides. The experimental and calculated d-spacing values of one of the crystal planes (111) were found to be 0.2432 nm and 0.2444 nm, respectively. The d-spacing values of 0.2444 nm and 0.2040 nm correspond to d111Cu2O and d111Cu lattice fringes, respectively. The antibacterial test conducted on E. coli, Pseudomonas aeruginosa, Staphylococcus aureus, and Bacillus subtilis showed good zone of inhibitions 12.7, 12.7, 14.7, and 14.2 mm, respectively, proving potentiality of g-Cu NPs as a remedy for infectious diseases caused by tested pathogens.

Computer aided toxicity and pharmacokinetic prediction studies attracted the attention of pharmaceutical industries as an alternative means to predict potential drug candidates. In the present study, in-silico pharmacokinetic properties (ADME), drug-likeness, toxicity profiles of sixteen antidiabetic flavonoids that have ideal bidentate chelating sites for metal ion coordination were examined using SwissADME, Pro Tox II, vNN and ADMETlab web tools. Density functional theory (DFT) calculations were also employed to calculate quantum chemical descriptors of the compounds. Molecular docking studies against human alpha amylase were also conducted. The results were compared with the control drugs, metformin and acarbose. The drug-likeness prediction results showed that all flavonoids, except myricetin, were found to obey Lipinski’s rule of five for their drug like molecular nature. Pharmacokinetically, chrysin, wogonin, genistein, baicalein, and apigenin showed best absorption profile with human intestinal absorption (HIA) value of ≥ 30%, compared to the other flavonoids. Baicalein, butein, ellagic acid, eriodyctiol, Fisetin and quercetin were predicted to show carcinogenicity. The flavonoid derivatives considered in this study are predicted to be suitable molecules for CYP3A probes, except eriodyctiol which interacts with P-glycoprotein (p-gp). The toxicological endpoints prediction analysis showed that the median lethal dose (LD50) values range from 159–3919 mg/Kg, of which baicalein and quercetin are found to be mutagenic whereas butein is found to be the only immunotoxin. Molecular docking studies showed that the significant interaction (-7.5 to -8.3 kcal/mol) of the studied molecules in the binding pocket of the α-amylase protein relative to the control metformin with the crucial amino acids Asp 197, Glu 233, Asp 197, Glu 233, Trp 59, Tyr 62, His 101, Leu 162, Arg 195, His 299 and Leu 165. Chrysin was predicted to be a ligand with high absorption and lipophilicity with 84.6% absorption compared to metformin (78.3%). Moreover, quantum chemical, ADMET, drug-likeness and molecular docking profiles predicted that chrysin is a good bidentate ligand.

Herein, we report the synthesis of mixed-ligand Cu(II) complexes of metformin and ciprofloxacin drugs together with 1,10-phenanthroline as a co-ligand. The synthesized complexes were characterized using different spectroscopic and spectrometric techniques. In vitro cytotoxic activity against human breast adenocarcinoma cancer cell line (MCF-7) as well as antibacterial activity against two gram-negative and two gram-positive bacterial strains were also investigated. The analyses of the experimental results were supported using quantum chemical calculations and molecular docking studies against estrogen receptor alpha (ERα; PDB: 5GS4). The cytotoxicity of the [Cu(II) (metformin) (1,10-phenanthroline)] complex (1), with IC50 of 4.29 µM, and the [Cu(II) (ciprofloxacin) (1,10-phenanthroline)] complex (2), with IC50 of 7.58 µM, were found to be more effective than the referenced drug, cisplatin which has IC50 of 18.62 µM against MCF-7 cell line. The molecular docking analysis is also in good agreement with the experimental results, with binding affinities of –7.35, –8.76 and –6.32 kcal/mol, respectively, for complexes 1, 2 and cisplatin against ERα. Moreover, complex 2 showed significant antibacterial activity against E. coli (inhibition diameter zone, IDZ, = 17.3 mm), P. aeruginosa (IDZ = 17.08 mm), and S. pyogen (IDZ = 17.33 mm), at 25 μg/ml compared to ciprofloxacin (IDZ = 20.0, 20.3, and 21.3 mm), respectively. Our BOILED-egg model indicated that the synthesized metal complexes have potentially minimal neurotoxicity than that of cisplatin.

In this study, epoxy fatty acid esters of cassava starch were synthesized by reacting cassava starch with vernonia oil methyl ester (epoxy ester) using 1-butyl-3-methylimidazolium hexafluorophosphate, [C 4 C 1 Im][PF 6 ] ionic liquid (IL) as a reaction medium and DMSO as co-solvent. Lipase Candida antarctica fraction B (Novozyme 435) was used as a catalyst for the esterification reaction. In the optimized reaction conditions, a degree of substitution (DS) of 0.95 was achieved, at a reaction temperature of 40°C within 72 h of reaction time. The new cassava starch esters were characterized by infrared (FTIR), solid state NMR (CP/MAS 13 C NMR), SEM, XRD, thermogravimetric analysis (TGA), and DSC. FTIR and NMR spectroscopy analyses confirmed the successful esterification of starch and the DS was calculated to be 0.95 by titration methods. SEM and XRD studies showed that the morphology and crystallinity of native cassava starch were significantly changed upon esterification producing a continuous and amorphous material. Finally, the thermal behavior of the native and the starch vernolate was investigated using TGA and DSC techniques. The results revealed a change in the characteristic melting point and decomposition pattern of the new polymer. The onset decomposition temperature of the new starch vernolate is similar to the native form.