Synthesis, structural analysis, spectral investigations, and DFT calculations of 1-(3-amino-4-thia-1,2-diazaspiro[4.11]hexadec-2-en-1-yl)ethan-1-one

1-(3-amino-4-thia-1,2-diazaspiro[4.11]hexadec-2-en-1-yl)ethan-1-one was synthesized and experimentally characterized by using FT-IR, H-1 NMR, C-13 NMR, and UV-Vis spectroscopy. The structure of the compound was confirmed by single-crystal X-ray diffraction. In the crystal structure, the molecules are linked by pairs of N-HN hydrogen bonds, forming centrosymmetric dimers with theclose=")">8 graph-set motif. The water molecule also plays an important role in the stabilization of the crystal structure, bridging the dimers to form a two-dimensional supramolecular network. The molecular geometry, frontier molecular orbitals, vibrational frequencies, electronic properties, and molecular electrostatic potential were calculated using density functional theory (DFT) with the B3LYP/6-311G(d,p) basis set. Geometric parameters, vibrational assignments, and electronic properties such as calculated energies, excitation energies, and oscillator strengths were compared with the experimental data, and it was seen that the theoretical results support the experimental parameters

Half-sandwich ruthenium-arene complexes with thiophen containing thiosemicarbazones: Synthesis and structural characterization

Novel conformationally rigid half-sandwich organoruthenium(II) complexes ([(eta(6)-p-cymene)Ru(eta(1)-S-TSC1)CL2], (1); [(eta(6)-p-cymene)Ru(eta(1)-S-TSC2)CL2], (2) and [(eta(6)-p-cymene)Ru(eta(2)-N,S-TSC3)Cl]CI, (3) have been synthesized from the reaction of [{(eta(6)-p-cymene)RuCL}(2)(mu-CL)(2)] with the respective thiosemicarbazones TSC1 (2-acetyl-5-chloro-thiophene thiosemicarbazone), TSC2 (2-acetyl-5-methyl-thiophene thiosemicarbazone) and TSC3 (3-thiophene aldehyde thiosemicarbazone) in a 1: 2 M ratio in methanol and all of the complexes have been characterized by elemental analysis, UV-Vis, FT-IR and H-1 NMR spectroscopy. The crystal structures of TSC1, TSC2 and [(eta(6)-p-cymene)Ru(eta(1)-S-TSC2)CL2], (2) have been determined by X-ray crystallography revealing that TSC1 and TSC2, crystallized in the monoclinic space group P2(1)/c and complex (2) show a distorted octahedral geometry around the ruthenium centre. The mononuclear complex adopts a typical three legged piano-stool geometry (a description commonly used for half sandwich compounds) with the metal centre coordinated by two chlorides and a TSC ligand. The coordination geometry around Ru-II atom is distorted octahedron with three sites occupied by the p-cymene ligand (with an eta(6) coordination mode) while the remaining three sites occupied by the S atom of the TSC ligand and two Cl atoms. The spectroscopic studies showed that TSC1 and TSC2 are coordinated to the central metal as a monodentate ligand coordinating via the thiocarbonyl sulfur atom (C=S) in complexes (1) and (2), whereas TSC3 is coordinated to ruthenium as a bidentate ligand through azomethine nitrogen (C=N) and sulfur atom in complex (3). (C) 2017 Elsevier B.V. All rights reserved

2-Methoxy-4-[(5-oxo-2-phenyl-4,5-dihydro-1,3-oxazol-4-ylidene)methyl]-phenyl 4-methylbenzenesulfonate

Molecules of the title compound, C24H19NO6S, adopt the Z configuration and have a distorted tetrahedral geometry around the S atom. The oxazolone, 2-phenyl and methoxyphenyl rings are approximately coplanar. The C atom between the methoxyphenyl and oxazolone rings displays a distorted trigonal bonding geometry. Pairs of molecules are linked into dimers through weak C - H center dot center dot center dot O hydrogen bonds

Antimycobacterial and Antifungal Activities of Selected Four Salvia Species

The content of essential oils of endemic Salvia cilicica was analyzed by GC-FID and GC-MS techniques. Spathulenol (23.8 %), caryophyllene oxide (14.9 %) and hexadecanoic acid (10.3 %) were identified as the major components in the oil of Salvia cilicica. Additionally, in this study ethanol extracts of the aerial parts and essential oils of four Salvia species ( S. cilicica, S. officinalis, S. fruticosa, S. tomentosa ) , as well as the roots of S. cilicica were investigated their antimycobacterial and antifungal activities including infectious diseases. The antimycobacterial activity was analyzed against three Mycobacterium tuberculosis (sensitive-, resistant-standard strains and multidrug resistance clinical isolate) strains and the antifungal activity was compared with two dermotophytes (Microsporum gypseum and Trichophyton mentagrophytes var. erinacei) and three Candida species by the broth microdilution method. The essentials oils of the four tested Salvia species showed high antimycobacterial and antifungal activity (MIC between 0.2-12.5 mcg/mL) in comparison to the aerial parts and root extracts . The antifungal and antimycobacterial potential of the ethanol extracts and essential oils were introduced to determine whether, Salvia species can be used in phytotherapy against the yeasts, dermatophytes and M. tuberculosis. To the best of our knowledge this is the first study of S. cilicica about their antimycobacterial and antifungal activities and chemical composition of its essential oils

Biological Activities of Various Extracts from Salvia cassia Sam. ex Rech.f. and Chemical Composition of Its Most Active Extract

This study was conducted on the antibacterial, antimycobacterial and antifungal activities of various extracts (petroleum ether (PE), chloroform (CHCl3) and ethanol (EtOH) extracts; infusion and decoction) and essential oil from the aerial parts of S. cassia Sam. ex Rech.f. and the chemical composition of the most active samples. The antibacterial activity was determined against Bacillus subtilis, Staphylococcus aureus, methicillin resistant Staphylococcus aureus, Pseudomonas aeruginosa, Enterococcus faecalis, Klebsiella pneumoniae, Proteus mirabilis and Escherichia coli. The antimycobacterial activity was analyzed against five different Mycobacterium tuberculosis and the antifungal activity was compared with two dermotophytes and three Candida species. The composition of EO was analyzed by GC-FID and GC-MS. The EO had a very good activity against B. subtilis (0.3 mu L/mL) and good activity against S. aureus, methicillin resistant S. aureus (MRSA) and E. faecalis (0.6 mu L/mL). All extracts were active in the antimycobacterial and antifungal tests (MICs=50-400 mu g/mL). The EO was the most active samples against all Mycobacterium strains, dermatophytes and Candida species (MICs=0.1-6.25 mu L/mL). Because of the high activity of EO, its composition was analyzed, and the major compound was found caryophyllene oxide (22.3%), which was also found the major components of the essential oils from other antimicrobial plants such as Salvia trichoclada Benth

Crystal structures, spectroscopic properties of new cobalt(II), nickel(II), zinc (II) and palladium(II) complexes derived from 2-acetyl-5-chloro thiophene thiosemicarbazone: Anticancer evaluation

The reactions of cobalt(II), nickel(II), zinc(II) chlorides and [Pd(DMSO)(2)Cl-2] with 2-acetyl-5-chloro-thiophene thiosemicarbazone (HL) leads to the formation of a series of new complexes: [CoCl2(S-HL)(2)], 1; [Ni(N,S-L)(2)], 2 [ZnCl2(S-HL)(2)], 3 and [PdCl2(N,S-HL)], 4. All the complexes have been characterized by elemental analysis, IR, LC-MS. H-1 and C-13 NMR spectroscopy have been performed for Zn(II) and Pd(II) complexes. The crystal structures of the complexes 1-3 have been determined by single-crystal X-ray diffraction methods. The compounds, (1) and (3), crystallized in the monoclinic crystal system with C2/c space group. In both complexes, the metal centers are fourcoordinated in a distorted tetrahedral configuration by two sulfur atoms from two thiosemicarbazone ligands and two Cl anions. The crystal structure of (2) consists of monomeric entities where the nickel(II) ion exhibit distorted square planar geometry. The coordination geometry around nickel ion is fourcoordinate with four atoms of the two chelating thiosemicarbazone ligands which are in cis position. The tau(4) value of 0.255 obtained from the tau(4) analysis of complex (2) shows that the fourcoordinate geometry around the central nickel ion is close to square planar. Complex (4) is mononuclear, the central ion is coordinated through the sulfur and the azomethine nitrogen atom of neutral ligand. The cytotoxic effects of all complexes were analyzed for three cancer cell lines, Caco-2, DLD-1, and SW620 compared to normal colon epithelial cell line, CCD18Co. Complex (4) is more active against DLD-1, SW620 and Caco-2 than CCD18Co. The efficiency of complex (4) is more effective in aggressive cancer cell lines. Therefore, it can be used as a new chemotherapeutic, especially in the treatment of resistant cancer types caused by long-term use of platinum-based drugs

Impaired Olfactory Function in Patients with Mesial Temporal Lobe Epilepsy Associated with Hippocampal Sclerosis

Objectives: It has been proposed that olfactory function disorders, such as parosmia or hyposmia, were associated with mesial temporal lobe epilepsy with hippocampal sclerosis (MTLE-HS). In this study, we aimed to compare the olfactory function and its subtypes between MTLE-HS and healthy controls

Synthesis, characterization, crystal structure, alpha-glycosidase, and acetylcholinesterase inhibitory properties of 1,3-disubstituted benzimidazolium salts

Chloro-/fluorobenzyl-substituted benzimidazolium salts were synthesized from the reaction of 4-fluorobenzyl/2-chloro-4-fluorobenzyl-substituted benzimidazole and chlorinated aromatic hydrocarbons. They were characterized using various spectroscopic techniques (Fourier-transform infrared and nuclear magnetic resonance) and elemental analysis. In addition, the crystal structures of the complexes 1a -d and 2b were determined by single-crystal X-ray diffraction methods. These compounds were crystallized in the triclinic crystal system with a P-1 space group. The crystal packing of all complexes is dominated by O-HMIDLINE HORIZONTAL ELLIPSISCl hydrogen bonds, which link the water molecules and chloride anions, forming a chloride-water tetrameric cluster. These synthesized salts were found to be effective inhibitors for alpha-glycosidase and acetylcholinesterase (AChE), with K-i values ranging from 45.77 +/- 6.83 to 102.61 +/- 11.56 mu M for alpha-glycosidase and 0.94 +/- 0.14 to 10.24 +/- 1.58 mu M for AChE. AChE converts acetylcholine into choline and acetic acid, thus causing the return of a cholinergic neuron to its resting state. Discovering AChE and alpha-glycosidase inhibitors is one of the important ways to develop new drugs for the treatment of Alzheimer's disease and diabetes

PEPPSI type Pd(II)NHC complexes bearing chloro-/fluorobenzyl group: Synthesis, characterization, crystal structures, alpha-glycosidase and acetylcholinesterase inhibitory properties

This work reported the synthesis of a new PEPPSI (Pyridine Enhanced Precatalyst Preparation, Stabilization and Initiation) type Pd(II)N-heterocyclic carbene (NHC) complexes bearing halo-benzyl (4-florobenzyl and 2-chloro-4-florobenzyl) group. These new complexes were synthesized from the florobenzyl / chlorofluorobenzyl substituted benzimidazolium salts, PdCl2 and pyridine. Characterizations of all the synthesized complexes were done using elemental analysis, H-1 NMR, C-13 NMR and FT-IR spectroscopy techniques. The molecular and crystal structures of the new PEPPSI type Pd(II)NHC complexes were determined by single-crystal X-ray diffraction method. X-ray studies show that molecular structures of three complexes comprise a palladium(II) atom with a slightly distorted square-planar coordination environment. These synthesized salts were found to be effective inhibitors for the alpha-glycosidase, and acetylcholinesterase (AChE) enzyme with K-i values in the range of 27.36 +/- 5.06-124.88 +/- 18.05 mu M for alpha-glycosidase, and 0.78 +/- 0.11-4.34 +/- 1.02 mu M for AChE, respectively. The significant group of drugs currently utilized for the therapy of Alzheimer's disease (AD) is acetylcholinesterase/cholinesterase inhibitor compounds. The first cholinesterase inhibitor licensed for symptomatic therapy of AD was tacrine. Inhibition acts of alpha-glycosidase enzyme by inhibitors tend to slow the breakdown and release of sugar molecules into the bloodstream and can be utilized as therapeutic factors in the therapy of obesity and diabetes. (C) 2021 Elsevier Ltd. All rights reserved