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[Display omitted] • Complexes ([Ni(quin-2-c) 2 (H 2 O) 2 ]•2H 2 O, [Fe(quin-2-c) 2 (H 2 O) 2 ], [Cr(quin-2-c) 2 (H 2 O) 2 ] were synthesized from aqueous solutions of metal salts, quinaldic acid, and semicarbazide. • Three structures are obtained and confirmed by X-ray crystallographic analysis. • The chemical bond study occurred using the quantum theory of atoms in molecules. • The newly synthesized complexes are deemed to be effective NLO materials. Complexes ([Ni(quin-2-c) 2 (H 2 O) 2 ]•2H 2 O, [Fe(quin-2-c) 2 (H 2 O) 2 ], [Cr(quin-2-c) 2 (H 2 O) 2 ] were synthesized from aqueous solutions of metal salts, quinaldic acid, and semicarbazide. In the crystal structure of the first complex, the nickel atom is chelated by the deprotonated quinaldic acid molecule through the oxygen atom of the carboxyl group, and the heterocyclic nitrogen atom, as well as two water molecules, are coordinated. The other two water molecules are located in the outer sphere. In the structure of the iron and chromium complexes, the metal atoms have a similar complex formation but do not have water molecules in the outer sphere. In all compounds, quinaldic acid acts as a bidentate ligand to form five-membered metallocycles. The electronic structure properties were investigated through theoretical modeling using the B3LYP method at the 6–31 + G(d,p) computational level. Density functional theory (DFT) was employed in quantum chemistry simulations to refine proposed structures and explore the characteristics of frontier orbitals via analysis of frontier molecular orbitals (FMOs). These computations facilitated the identification of specific sites on the surface of molecules by generating molecular electrostatic potential maps and provided insights into the structural and reactive properties. Hirshfeld surface analysis was conducted to examine intermolecular interactions, revealing a prevalence of H⋅⋅⋅H interactions. [ABSTRACT FROM AUTHOR]

• Crystal structure was confirmed by X-ray diffraction analysis and the atomic coordinates were optimized by DFT calculations. • Hirshfeld surface analysis and energy framework calculations were carried out. • HOMO – LUMO, TDOS, MESP, NBO and NLO studies were performed. • Molecular docking and dynamics simulations were carried out. This work reports the preparation of a new dihydroisoquinoline derivative whose structure was characterized by IR, NMR (1H, 13C), MS and verified through single-crystal X-ray analysis. The mean planes of the acetyl and 4-chlorophenyl groups in the title molecule are nearly perpendicular to that of the pyridine ring. In the crystal, π-stacking and C—H···O hydrogen bond interactions involving the pyridine ring and the nitrile group of an adjacent molecule form the full 3-D structure. Hirshfeld surface (HS) analysis shows the topology of the molecules in the crystal packing. Fingerprint (FP) diagrams show the percentage contribution of several intermolecular interactions where H‧‧‧H interactions have a significant contribution (46%). The DFT study reveals a low HOMO-LUMO gap and significant charge transfer is indicated by the natural bonding orbitals (NBO) and frontier molecular orbital (FMO) analyses. Non-covalent interactions and bond characteristics were investigated using the quantum theory of atom in the molecule (QTAIM) and ELF analysis. FMO analysis was used to calculate the HOMO-LUMO energy gap and orbital energies. Using the DFT method, parameters such as global reactivity were calculated. Using the implicit solvent model, properties such as optical and nonlinear optical (NLO) were characterized in the solvent (water) phase and gas phase. The affinity of the title molecule for Monoamine Oxidase B was examined using molecular docking and molecular dynamics studies and these results showed good binding of the target molecule. [Display omitted] [ABSTRACT FROM AUTHOR]

[Display omitted] The purpose of the study is to synthesize and analyze the coordination compound [Ni(C 5 H 12 N 2) 2 ][Ni(NCS) 4 2H 2 O]. The molecular structure of the Ni compound was established from single-crystal X-ray structure determination. X-ray powder diffraction (XRPD) provides evidence of the procurement of purified samples. A comprehensive elucidation of the structure was achieved through the implementation of experimental investigations and quantum chemical calculations operating at the DFT/HSEH1PBE TD-FC/Gen level of theory. Density functional theory (DFT) and experimental outcomes related to geometrical parameters were found to be more informative. Natural Bond Orbitals (NBO) and Frontier molecular orbitals (FMO) demonstrate that intramolecular charge transfer and hyper-conjugation interactions significantly contribute to the molecular stability and reactivity of substances. By employing molecular docking and simulation analysis, the biological performance of the investigated compound was assessed. These methods revealed the compound's binding potential towards various anti-inflammatory targets of enzymes. An investigation of the thermal behaviors revealed that decomposition begins at approximately 500 K. It obtained magnetic characteristics and demonstrates ferromagnetic interactions. [ABSTRACT FROM AUTHOR]

The inhibiting effect of benzimidazole derivate (DBI) on corrosion of carbon steel (CS) at temperature range of 303–333 K was investigated in hydrochloric acid by DC potential dynamic polarization and AC electrochemical impedance spectroscopy. It was found that this compound behaved as a mixed-type inhibitor with predominantly cathodic effect. The EIS results indicate that the inhibition efficiency increases with increasing the inhibitor concentration and the maximum inhibition (%) was obtained in the presence of 10−3 M of DBI. The adsorption of DBI on the carbon steel surface is described by the Langmuir adsorption isotherm and had a physical and chemical mechanism. The results found experimentally were corroborated by DFT-quantum chemical calculations and molecular dynamics simulations (MDS) methods. [ABSTRACT FROM AUTHOR]

• In this study, two new thieno[2,3-b]pyridine derivatives were synthesized and characterized. • They were also found to be as potent against molecule p38 alpha MAP kinase. • The derivative with stronger biological activity is due to it is a stronger electrophile. In this study, two new thieno[2,3- b ]pyridine derivatives (2 and 3) have been synthesized and characterized by single X-ray diffraction. While compound 2 crystallizes in monoclinic space group P 2 1 / c, compound 3 crystallizes in triclinic space group P. These compounds were further subjected to molecular docking simulation with p38 alpha MAP kinase to understand the binding interaction mechanism, in addition to that ADMET analysis was also performed to explore the title compounds to characterize the future drug candidate. To rationalize their structure-activity relationship, a DFT study based on the B3LYP/6-311++G** theoretical level was also done in this study. [ABSTRACT FROM AUTHOR]

Objectives: Consuming raw vegetables presents a considerable risk to the public and is the chief mode of transmission of intestinal parasites. We sought to assess the degree of parasitic contaminations on selected vegetables in the UAE., Methods: A total of 218 fresh vegetable samples were collected randomly from different farms and local supermarkets between February 2017 and January 2018. After washing and centrifugation, the sediment was examined microscopically for parasitic forms., Results: Protozoa cysts and helminths eggs were detected in 15.1% (33/218) of samples. The most detected parasites were Entamoeba complex (E. histolytica/E. dispar/E. moshkovskii) (30.3%), Entamoeba coli (18.2%), Trichuris trichiura (12.1%), Strongyloides stercoralis (12.1%), Ascaris lumbricoides egg (9.1%), Endolimax nana cyst and Enterobius vermicularis egg (6.1% each), and Giardia lamblia and Hymenolepis nana (3.0% each). We found no significant association between the vegetable type and the parasite occurrence ( p > 0.050). Moreover, parasite incidence was independent of the vegetable type ( p > 0.050)., Conclusions: The study highlights the potential of raw produce serving as a major source of foodborne disease outbreaks and its role in the transmission of intestinal parasitic infections. Public education on the safe handling of raw vegetables is recommended., (The OMJ is Published Bimonthly and Copyrighted 2020 by the OMSB.)