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C15H16O3N4Re, triclinic, P1̄ (no. 2), a = 7.4939(2) Å, b = 10.1316(2) Å, c = 13.8351(3) Å, α = 103.453(2)°, β = 101.992(2)°, γ = 107.880(2)°, V = 926.98(4) Å3, Z = 2, R gt (F) = 0.0341, wR ref (F 2) = 0.0861, T = 150 K.

C23H24N3O4ReS, orthorhombic, Pbca (no. 61), a = 15.1264(4) Å, b = 15.1167(5) Å, c = 20.1500 Å, V = 4607.5(2) Å3, Z = 8, T = 150(2) K, R gt (F) = 0.0416, wR ref (F 2) = 0.0691.

C13H7BrN3O6Re, monoclinic, P21/n (no. 14), a = 7.2645(1) Å, b = 10.0607(1) Å, c = 20.7717(2) Å, β = 97.1800(10)°, V = 1506.22(3) Å3, Z = 4, R gt(F) = 0.0359, wR ref(F 2) = 0.0810, T = 150 K.

In this study, (z)-5-((3-(2,3-dihydroxyphenyl) acryloyl) oxy)- 1,3,4-trihydroxycyclohexa-2,4-diene-1-carboxylic acid (chlorogenic acid) was isolated and characterized using UV-Visible, 1H NMR and 13C NMR, FT-IR, along with detailed investigation using density functional theory (DFT), in-silico molecular docking, and molecular dynamics (MD) simulation. Results from DFT calculation indicates that the titled compound is very stable with energy gap of 3.7–7.8 for variable functionals, and similarly, the structural parameters show very close agreement with X-ray data for bond lengths and angles. The FT-IR spectrum results revealed stretching vibration O–H (3366 cm−1), C=O (1689 cm−1), C–H (1636, 1606, 1522, and 1442 cm−1), C–O (1192 and 1122 cm−1). The drug-likeness analyses and ADME studies showed drug-likeness ability and good oral behavior of the investigated compound as it obeys Lipinski, Ghose, Veber and Egan rules. Hepatotoxic and immunotoxic activities were indicated for the toxicity/toxicological endpoints of the studied compound. The molecular docking indicates a binding affinity of −8.30 and 9.5 kcal/mol for the titled compound, which is higher than the standard drug. From the molecular dynamic simulation results, chlorogenic-2H14 (complex B) revealed variations in RMSD values of less than 3Å, indicating that the protein structure underwent minor conformational changes throughout the simulation. Chlorogenic-protein complexes had average RGyr values of 3.704 − 4.907Å, which indicates compaction during the simulation. Therefore, it can be said that the titled compound has potential to be effective as an agent for cholera management, and the results obtained can be platform further in-vitro, vivo and clinical trials.

Nanostructures such as nanosheets, nanotubes, nanocages, and fullerenes have been extensively studied as potential candidates in various fields since the advancement of nanoscience. Herein, the interaction between biguanides (BGN) and metformin (MET) on the modified covalent organic framework (COF), COF-B, and COF-Al was investigated using density functional theory at the ωB97XD/6-311+G (d, p) level of computation to explore a new drug delivery system. The electronic properties evaluation reveals that the studied surfaces are suited for the delivery of both drug molecules. The calculated adsorption energies and basis set superposition errors (BSSE) ranged between -21.20 and -65.86 kJ/mol. The negative values obtained are an indication of excellent interaction between the drug molecules and the COF surfaces. Moreover, BGN is better adsorbed on COF-B with

Fifteen rhenium(I) tricarbonyl complexes of the form fac-[Re(N,O')(CO)

C30H26N4O9Re2Br, triclinic, P 1 ‾ $P\bar{1}$ (no. 2), a = 9.407(6) Å, b = 11.769(8) Å, c = 15.055(11) Å, α = 82.70(2)°, β = 76.68(3)°, γ = 77.364(2)°, V = 1577.5(19) Å3, Z = 2, R gt (F) = 0.0291, wR ref (F 2) = 0.0868, T = 100 K.

In the original publication [...]

C26H23O4N4SRe, triclinic, P 1 ‾ $\bar{1}$ (no. 2), a = 9.919(2) Å, b = 11.752(3) Å, c = 12.717(3) Å, α = 111.098(7)°, β = 94.467(7)°, γ = 98.295(7)°, V = 1354.9(5) Å3, Z = 2, Rgt (F) = 0.0342, wRref (F 2) = 0.0843, T = 102.0(2) K.

C18H12O3N4Re, triclinic, P1̄ (no. 2), a = 8.3476(15) Å, b = 9.5742(17) Å, c = 12.435(2) Å, α = 87.606(5)°, β = 74.502(5)°, γ = 88.028(5)°, V = 956.6(3) Å3, Z = 2, R gt(F) = 0.0213, wR ref(F 2) = 0.0523, T = 100(2) K.

The solid state structures of six complexes {fac-[Re(Acac)(CO)3(PPhCy2)] (3), fac-[Re(Acac)(CO)3(PCy3)] (4), fac-[Re(Benzac)(CO)3(PPh3)] (7), fac-[Re(Tfaa)(CO)3(PPh3)] (10), fac-[Re(Hfaa)(CO)3(PPh3)] (13) and fac-[Re(Trop)(CO)3(PTA)] (15)}; acetylacetone = Acac, trifluoroacetylacetone = Tfaa, benzoylacetone = Benzac, hexafluoroacetylacetone = Hfaa and tropolone = Trop are reported. The complexes were synthesised in high yield and purity, using the “2 + 1” mixed ligand concept and the characterisation was done by spectroscopic methods IR, NMR, UV/Vis and elemental analysis. A kinetic study of the methanol substitution of fac-[Re(CO)3(Acac)(CH3OH)] (2), fac-[Re(CO)3(Benzac)(CH3OH)] (6) fac-[Re(CO)3(Tfaa)(CH3OH)] (9) and fac-[Re(CO)3(Hfaa)(CH3OH)] (12), by triphenylphosphine - PPh3, cyclohexyl diphenylphosphine - PPh2Cy, dicyclohexyl phenylphosphine - PPhCy2 and tricyclohexyl phosphine - PCy3 is performed. The reaction rates for 2, 6, 9 and 12 with PPh3 occurred in the following decreasing order: Benzac > Acac > Tfaa > Hfaa.