37 research outputs found
Identification of selective Lyn inhibitors from the chemical databases through integrated molecular modelling approaches
In the current study, the Asinex and ChEBI databases were virtually screened for the identification of potential Lyn protein inhibitors. Therefore, a multi-steps molecular docking study was carried out using the VSW utility tool embedded in Maestro user interface of the Schrödinger suite. On initial screening, molecules having a higher XP-docking score and binding free energy compared to Staurosporin were considered for further assessment. Based on in silico pharmacokinetic analysis and a common-feature pharmacophore mapping model developed from the Staurosporin, four molecules were proposed as promising Lyn inhibitors. The binding interactions of all proposed Lyn inhibitors revealed strong ligand efficiency in terms of energy score obtained in molecular modelling analyses. Furthermore, the dynamic behaviour of each molecule in association with the Lyn protein-bound state was assessed through an all-atoms molecular dynamics (MD) simulation study. MD simulation analyses were confirmed with notable intermolecular interactions and consistent stability for the Lyn protein-ligand complexes throughout the simulation. High negative binding free energy of identified four compounds calculated through MM-PBSA approach demonstrated a strong binding affinity towards the Lyn protein. Hence, the proposed compounds might be taken forward as potential next-generation Lyn kinase inhibitors for managing numerous Lyn associated diseases or health complications after experimental validation.The Deanship of Scientific Research at Princess Nourah bint Abdulrahman University, Riyadh, Saudi Arabia through the Fast-track Research Funding Program.https://www.tandfonline.com/loi/gsar20hj2022Chemical Patholog
Analysis of chlorpheniramine in human urine samples using dispersive liquid-liquid microextraction combined with high-performance liquid chromatography
Combination of dispersive liquid-liquid microextraction and multivariate optimization for separation-enrichment of traces lead by flame atomic absorption spectrometry
Gıda Örneklerinde Eser Metal Analizi: Katı faz ekstraksiyonu ve Alevli atomik absorpsiyon spektrometrik analizi kombinasyonu
Heterogeneous catalysis to drive the waste-to-pharma concept: From furanics to active pharmaceutical ingredients
A perspective on the use of heterogeneous catalysis to drive the waste-to-pharma concept is provided in this contribution based on the conversion of furanics to active pharmaceutical ingredients (APIs). The provided overview of the concept in this perspective article has been exemplified for two key molecule examples: Ancarolol and Furosemide. © 2021 by the authors. Licensee MDPI, Basel, Switzerland
Supramolecular microextraction of cobalt from water samples before its microsampling flame atomic absorption spectrometric detection
The supramolecular solvent system consists of tetrahydrofuran (THF) and 1-decanol, that was used as an extraction solvent for a microextraction procedure for the preconcentration and separation of Co(II). The proposed supramolecular-based procedure was combined with microsampling flame atomic absorption spectrometry for the determination of cobalt at trace levels in water samples. N-Benzoyl-N,N-diisobutylthiourea was used to chelate Co(II) in an aqueous solution. Quantitative extraction efficiency was obtained at pH 6.5. The effects of analytical parameters including pH, amount of ligand, type, ratio and volume of supramolecular solvent, sample volume and interfering ions were investigated for optimisation of the procedure. The proposed supramolecular solvent-based microextraction procedure (Ss-ME) exhibits a limit of detection (LOD) of 1.29 mu gL(-1) and a limit of quantification (LOQ) of 3.88 mu gL(-1). The procedure was validated by addition/recovery tests and by applying TMDA 64.2 and TMDA 53.3 water certified reference materials. The microextraction method was successfully applied for the preconcentration and determination of cobalt in water samples
Thiomalic acid/ferric chloride-based deep eutectic solvent for microextraction of chromium in natural water samples prior to FAAS analysis
Catalytic wet hydrogen peroxide oxidation of isoeugenol to vanillin using microwave-assisted synthesized metal loaded catalysts (vol 506, 111537, 2021)
Corrigendum to Catalytic wet hydrogen peroxide oxidation of isoeugenol to vanillin using microwave-assisted synthesized metal loaded catalysts [Molecular Catalysis 506 (2021) 111537] (Molecular Catalysis (2021) 506, (S2468823121001541), (10.1016/j.mcat.2021.111537))
Supported metal nanoparticles (Cu, W, Mo among others) have been stabilized on a silica matrix following an efficient and sustainable one-pot microwave-assisted protocol. The materials synthesized were characterized, mainly, by nitrogen adsorption desorption measurements, X-ray diffraction (XRD), scanning electron microscopy/energy dispersive X-ray analysis (SEM/EDS). The materials exhibited large surface area and pore size in the mesopore range. The incorporation of metal particles in the silica matrix was also confirmed with particle size in a wide range between 2 and 52 nm. The catalytic activity of the resulting materials was evaluated in the catalytic wet oxidation of isoeugenol into vanillin using hydrogen peroxide as oxidant. The catalysts shown moderate conversions, up to 50–60 % for Cu-MINT with acceptable selectivity towards vanillin production (22–45 %), obtaining dimers as main side products. The stability of the catalysts was investigated as well, obtaining an imperceptible decrease after the fourth use