Phenotypic and Genotypic Identification of Vancomycin Resistant Enterococci from Different Sources

Enterococci are reservoirs for transmission of the most clinically important antimicrobial resistances such as vancomycin resistance. Therefore, this work aimed to determine the occurrence of enterococci and their respective vancomycine resistance genes (vanA and vanB) from different sources. Two hundred and twenty-four samples from chickens, turkey, fish and human urine, as well as, two types of human food including milk (raw and milk from mastitic animals) and sausage were tested for isolation of Enterococcus species. The isolates were identified morphologically and biochemically using catalase test, sodium chloride tolerance and growth at pH 9.6 and 10- 45˚C. The vancomycin resistance profile of the isolates was verified by both disc diffusion and agar dilution methods. The genotypic enterococcal identification at both genus and species levels and their vancomycine resistance genes were also ascertained using PCR amplification of the respective genes for 28 isolates. Enterococci isolation rate was 70% of the examined samples with a higher percentage of vancomycine resistance (53.5%) and the minimum inhibitory concentrations (MICs) ranged from 16 to 512 µg/mL. Molecular identification of 28 enterococcal isolates revealed the dominance of E. faecalis (42.8%) and clarified a higher proportion of vanA (78.5%) and vanB (67.8%) genes. In conclusion, administration of the antimicrobials mainly vancomycin may be considered as a pronounced stress factor in the veterinary and human practices. In addition, VRE can act as a reservoir for vancomycin resistance

6-(4-Bromo­phen­yl)-3-methyl-7H-1,2,4-triazolo[3,4-b][1,3,4]thia­diazine

In the title compound, C11H9BrN4S, the 1,2,4-triazole ring is essentially planar (r.m.s. deviation = 0.020 Å) and makes a dihedral angle of 29.1 (5)° with the bromo­benzene ring. The 3,6-dihydro-1,3,4-thia­diazine ring adopts a twist-boat conformation. In the crystal, mol­ecules are linked by C—H⋯N inter­actions into sheets lying parallel to the (010) plane. The same N atom accepts two such hydrogen bonds

1-{(E)-[3-(1H-Imidazol-1-yl)-1-phenyl­propyl­idene]amino}-3-(2-methyl­phen­yl)urea

In the title compound, C20H21N5O, the conformation about the imine bond [1.289 (3) Å] is E. Overall, the mol­ecule is disk-shaped with the imidazole ring located above the remainder of the mol­ecule and with the dihedral angles of 10.97 (15) and 12.11 (15)°, respectively, between the imidazole ring and the phenyl and methyl­benzene rings; the dihedral angle between the aromatic rings is 8.17 (14)°. Within the urea unit, the N—H atoms are anti to each other and one of the N—H atoms forms an intra­molecular N—H⋯N hydrogen bond. Helical supra­molecular chains along [001] are formed via N—H⋯N(imidazole) hydrogen bonds in the crystal structure. These are connected into a three-dimensional architecture by C—H⋯O(carbon­yl) and C—H⋯π inter­actions

BCR-ABL Tyrosine Kinase Inhibitors as Candidates for the Treatment of COVID-19: Molecular Docking, Pharmacophore Modeling, ADMET Studies

The novel coronavirus pandemic (COVID-19) caused by SARS-CoV-2 has affected more than 53 million individuals worldwide. Currently, there is a dire need to develop or find potential drugs that can treat SARS-CoV-2 infection. One of the standard methods to accelerate drug discovery and development in pandemics is to screen currently available medications against the critical therapeutic targets to find potential therapeutic agents. The literature has pointed out to the 3CLpro and RdRp proteins as the most important proteins involved in viral replications. In the present study, we used an in-silico modeling approach to examine the affinity of six tyrosine kinases inhibitors (TKIs), Imatinib, Ponatinib, Nilotinib, Gefitinib, Erlotinib, and Dasatinibagainst the 3CLpro and RdRp by calculating the energy balance. The six tested TKIs had energy balance values of more than -7 Kcal/mol for both viral target proteins. Nilotinib and Ponatinib showed the highest affinity for 3CLpro (-8.32, -8.16, respectively) while Dasatinib, Ponatinib, and Imatinib presented the strongest binding toRdRp(-14.50, -10.57, -9.46, respectively). Based on these findings, we recommend future evaluations of TKIs for SARs-CoV-2 infection in-vitro and further testing in clinical trials

(E)-N-[3-(Imidazol-1-yl)-1-phenyl­propyl­idene]hydroxyl­amine

The title compound, C12H13N3O, exists in an E configuration with respect to the C=N bond [1.285 (2) Å]. The imidazole ring forms a dihedral angle of 75.97 (10)° with the phenyl ring. In the crystal, mol­ecules are linked via O—H⋯N and C—H⋯N hydrogen bonds into sheets lying parallel to (001). The crystal structure also features C—H⋯π inter­actions

Single-Crystal X-ray Structure of Anti-Candida Agent, (E)-3- (1H-Imidazol-1-yl)-1-Phenylpropan-1-one O-3- Chlorobenzoyl Oxime

Purpose: To determine the conformation as well as imine double bond configuration of the anti- Candida oximino ester, 3-(1H-imidazol-1-yl)-1-phenyl- propan-1-one O-3-chlorobenzoyl oxime.Methods: The titled compound was synthesized in a four-step reaction sequence using acetophenone as a starting material. Spectral analysis, viz, nuclear magnetic resonance (1H NMR and 13C NMR spectroscopy) and mass spectrometry (MS) confirmed the chemical structure of the synthesized compounds. Subsequently, single crystals of the titled compound were subjected to x-ray crystallographic analysis.Results: The single crystal x-ray crystallography of the investigated anti-Candida agent revealed its conformation and the (E)-configuration of its imine double bond. The titled compound crystallizes in the monoclinic space group P21/c with a = 11.1894 (2)Å, b = 19.5577 (4)Å, c = 8.2201 (2)Å, β = 104.919 (2)º, V = 1738.24 (6)Å3, Z = 4. The molecules are packed in crystal structure by weak non-classical intermolecular hydrogen C2—H2A•••O2 interactions.Conclusion: X-ray crystallography analysis confirms the (E)-configuration of the titled compound.Keywords: X-ray crystallography, Synthesis, Anti-Candida, Configuration, Conformation, Single crysta

Influence of pravastatin chitosan nanoparticles on erythrocytes cholesterol and redox homeostasis: An in vitro study

AbstractThe objective of this study was to develop and characterize chitosan nanoparticles (CSNPs) to increase efficacy of pravastatin (PR) on erythrocytes redox status. CSNPs and PR loaded CSNPs (PRCSNPs) were prepared by ionic gelation method. The particle size, zeta potential, scanning electron microscopy (SEM), differential scanning calorimetry (DSC), Fourier-transform infrared (FTIR) and X-ray diffraction (XRD) were used to investigate physicochemical characters of the prepared nanoparticles. The present results revealed that CSNPs and PRCSNPs have nanosize about 90nm with spherical shape, positive zeta potential and prolonged PR release. Moreover, DSC and FTIR indicated no chemical interactions between PR and CS. In vitro studies revealed that, erythrocyte uptake of PR from PRCSNPs was higher than free PR solution. Incubation of erythrocytes in high cholesterol plasma, hypercholesterolemia (HC), increases membrane cholesterol, erythrocyte hemolysis, oxidized glutathione (GSH), protein carbonyl (PCC), and malondialdeyhe (MDA). However, HC significantly decreases PR uptake by erythrocytes, superoxide dismutase (SOD), glutathione peroxidase (GPx) catalase (CAT) activities, reduced GSH and nitrite levels compared to control. By contrast, treatment of HC with PR plus CS as free drug or nanostructure formula keeps the measured parameters at values near that of control. The effect of CSNPs and PRCSNPs on redox status of erythrocytes was more prominent than free drugs. In conclusion, PRCSNPs are promising drug carrier to deliver PR into erythrocytes, moreover, PRCSNPs possess promising characteristics with high biological safety for treatment of HC induced disruption of redox homeostasis

X-ray Molecular Structure of ({[(1E)-3-(1H-Imidazol-1-yl)-1- phenylpropylidene]amino} oxy)(3,4,5-trimethoxyphenyl)- methanone: A Potential Anti-Candida Agent

Purpose: To elucidate the solid-state conformation as well as the imine double bond configuration of a potential anti-Candida agent ({[(1E)-3-(1H-imidazol-1-yl) 1-phenylpropylidene]amino}oxy)(3,4,5- trimethoxyphenyl)methanone.Methods: Acetophenone was used as a starting material to prepare the target oximino ester in a fourstep reaction sequence. Nuclear magnetic resonance (1H-NMR and 13C-NMR) and mass spectrometry were used to confirm the chemical structure of the synthesized compounds. Thereafter, x-ray crystallography was performed on single crystals of the target compound. The solid-state conformation of the target molecule and the (E)-configuration of its imine double bond were determined via the investigation of its single crystal x-ray molecular structure.Results: The titled compound crystallized in the triclinic space group P-1 with a = 11.0719 (7) Å, b = 14.6602 (9) Å, c = 14.8530 (9) Å, α = 67.205 (4)°, β = 80.388 (5)º, γ = 70.100 (5)°, V = 2088.2 (2) Å3, and Z = 4. Individual molecules were packed in the crystal by three weak non-classical intermolecular hydrogen interactions, including C9A—H9AA•••O3A, C9B—H9BA•••O3B, C18B—H18C•••O2A and C20B—H20B•••O4B.Conclusion: The results of the single crystal x-ray molecular structure of the titled anti-Candida agent unequivocally confirmed its (E)-configuration.Keywords: Molecular structure, X-ray crystallography, Synthesis, Azole, Anti-Candid

N-Phenyl-2-(propan-2-yl­idene)­hydrazine­carboxamide

In the title compound, C10H13N3O, the hydrazinecarboxamide N—N—C(=O)—N unit is nearly planar [maximum deviation = 0.018 (2) Å] and is inclined at a dihedral angle of 8.45 (10)° with respect to the plane of the phenyl ring. The mol­ecular structure is stabilized by an intra­molecular C—H⋯O hydrogen bond which generates an S(6) ring motif. In the crystal, mol­ecules are linked into an inversion dimer by pairs of N—H⋯O and C—H⋯O hydrogen bonds

3-(1H-Imidazol-1-yl)-1-phenyl­propan-1-ol

In the title compound, C12H14N2O, the imidazole ring forms a dihedral angle of 66.73 (5)° with the phenyl ring. In the crystal, mol­ecules are linked via O—H⋯N and C—H⋯O hydrogen bonds into sheets lying parallel to (100). The crystal structure is further consolidated by C—H⋯π inter­actions