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排序方式： 共有243条查询结果，搜索用时 15 毫秒
41.
Mostafa Sahar I. El-Asmy Ahmed A. El-Shahawi Mohamed S. 《Transition Metal Chemistry》2000,25(4):470-473
New ruthenium(II) complexes with 2-hydroxybenzophenone N(4)-substituted (Me, Ph and/or piperidyl) thiosemicarbazones have been prepared and characterised by elemental analysis, molar conductivity, thermal analysis, spectroscopy (i.r., 1H-n.m.r. and u.v.–vis.) and by cyclic voltammetry. The thiosemicarbazones coordinate to ruthenium(II) as mononegative tridentate ligands via the deprotonated hydroxyl group, N1 nitrogen and thione sulphur centres. The redox properties, nature of the electrode processes and the stability of the complexes towards oxidation in CH2Cl2 are discussed. The change in the E 1/2 values of the complexes can be related to the basicity of the N(4)-substituents. All the complexes display an irreversible one-electron charge-transfer couple in the potential range studied. This revised version was published online in June 2006 with corrections to the Cover Date. 相似文献
42.
Rana M. El-Masry Hanan H. Kadry Azza T. Taher Sahar M. Abou-Seri 《Molecules (Basel, Switzerland)》2022,27(9)
The bioisosteres of 1,3,4-oxadiazoles and 1,3,4-thiadiazoles are well-known pharmacophores for many medicinally important drugs. Throughout the past 10 years, 1,3,4-oxa-/thiadiazole nuclei have been very attractive to researchers for drug design, synthesis, and the study of their potential activity towards a variety of diseases, including microbial and viral infections, cancer, diabetes, pain, and inflammation. This work is an up-to-date comparative study that identifies the differences between 1,3,4-thiadiazoles and 1,3,4-oxadiazoles concerning their methods of synthesis from different classes of starting compounds under various reaction conditions, as well as their biological activities and structure–activity relationship. 相似文献
43.
Ritu Karwasra Shaban Ahmad Nagmi Bano Sahar Qazi Khalid Raza Surender Singh Saurabh Varma 《Molecules (Basel, Switzerland)》2022,27(18)
Punicalagin is the most bioactive pomegranate polyphenol with high antioxidant and free-radical scavenging activity and can potentially cure different ailments related to the cardiovascular system. The current research work was envisioned to predict the targeting efficiency of punicalagin (PG) nanoparticles to the macrophages, more specifically to bone marrow macrophages. For this, we selected mannose-decorated PLGA-punicalagin nanoparticles (Mn-PLGA-PG), and before formulating this nanocarrier in laboratory settings, we predicted the targeting efficiency of this nanocarrier by in silico analysis. The analysis proceeded with macrophage mannose receptors to be acquainted with the binding affinity and punicalagin-based nanocarrier interactions with this receptor. In silico docking studies of macrophage mannose receptors and punicalagin showed binding interactions on its surface. PG interacted with hydrogen bonds to the charged residue ASP668 and GLY666 and polar residue GLN760 of the Mn receptor. Mannose with a docking score of −5.811 Kcal/mol interacted with four hydrogen bonds and the mannose receptor of macrophage, and in PLGA, it showed a −4.334 Kcal/mol docking score. Further, the analysis proceeded with density functional theory analysis (DFT) and HOMO–LUMO analysis, followed by an extensive 100 ns molecular dynamics simulation to analyse the trajectories showing the slightest deviation and fluctuation. While analysing the ligand and protein interaction, a wonderful interaction was found among the atoms of the ligand and protein residues. This computational study confirms that this nanocarrier could be a promising lead molecule to regulate the incidence of drug-induced neutropenia. Furthermore, experimental validation is required before this can be stated with complete confidence or before human use. 相似文献
44.
Sahar Sultan Nebu Thomas Mekha Varghese Yogesh Dalvi Shilpa Joy Stephen Hall Aji P Mathew 《Molecules (Basel, Switzerland)》2022,27(21)
Bio-based and patient-specific three-dimensional (3D) scaffolds can present next generation strategies for bone tissue engineering (BTE) to treat critical bone size defects. In the present study, a composite filament of poly lactic acid (PLA) and 45S5 bioglass (BG) were used to 3D print scaffolds intended for bone tissue regeneration. The thermally induced phase separation (TIPS) technique was used to produce composite spheres that were extruded into a continuous filament to 3D print a variety of composite scaffolds. These scaffolds were analyzed for their macro- and microstructures, mechanical properties, in vitro cytotoxicity and in vivo biocompatibility. The results show that the BG particles were homogeneously distributed within the PLA matrix and contributed to an 80% increase in the mechanical strength of the scaffolds. The in vitro cytotoxicity analysis of PLA-BG scaffolds using L929 mouse fibroblast cells confirmed their biocompatibility. During the in vivo studies, the population of the cells showed an elevated level of macrophages and active fibroblasts that are involved in collagen extracellular matrix synthesis. This study demonstrates successful processing of PLA-BG 3D-printed composite scaffolds and their potential as an implant material with a tunable pore structure and mechanical properties for regenerative bone tissue engineering. 相似文献
45.
Afrah E. Mohammed Sahar S. Alghamdi Nada K. Alharbi Fatma Alshehri Rasha Saad Suliman Fahad Al-Dhabaan Maha Alharbi 《Molecules (Basel, Switzerland)》2022,27(22)
An in silico approach applying computer-simulated models helps enhance biomedicines by sightseeing the pharmacology of potential therapeutics. Currently, an in silico study combined with in vitro assays investigated the antimicrobial ability of Limoniastrum monopetalum and silver nanoparticles (AgNPs) fabricated by its aid. AgNPs mediated by L. monopetalum were characterized using FTIR, TEM, SEM, and DLS. L. monopetalum metabolites were detected by QTOF–LCMS and assessed using an in silico study for pharmacological properties. The antibacterial ability of an L. monopetalum extract and AgNPs was investigated. PASS Online predictions and the swissADME web server were used for antibacterial activity and potential molecular target metabolites, respectively. Spherical AgNPs with a 68.79 nm average size diameter were obtained. Twelve biomolecules (ferulic acid, trihydroxy-octadecenoic acid, catechin, pinoresinol, gallic acid, myricetin, 6-hydroxyluteolin, 6,7-dihydroxy-5-methoxy 7-O-β-d-glucopyranoside, methyl gallate, isorhamnetin, chlorogenic acid, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-O-(6-deoxy-β-l-mannopyranosyl)-β-d-glucopyranoside) were identified. The L. monopetalum extract and AgNPs displayed antibacterial effects. The computational study suggested that L. Monopetalum metabolites could hold promising antibacterial activity with minimal toxicity and an acceptable pharmaceutical profile. The in silico approach indicated that metabolites 8 and 12 have the highest antibacterial activity, and swissADME web server results suggested the CA II enzyme as a potential molecular target for both metabolites. Novel therapeutic agents could be discovered using in silico molecular target prediction combined with in vitro studies. Among L. Monopetalum metabolites, metabolite 12 could serve as a starting point for potential antibacterial treatment for several human bacterial infections. 相似文献
46.
Sahar Erfanian Yewang Zhou Amar Razzaq Azhar Abbas Asif Ali Safeer Teng Li 《Entropy (Basel, Switzerland)》2022,24(10)
Bitcoin (BTC)—the first cryptocurrency—is a decentralized network used to make private, anonymous, peer-to-peer transactions worldwide, yet there are numerous issues in its pricing due to its arbitrary nature, thus limiting its use due to skepticism among businesses and households. However, there is a vast scope of machine learning approaches to predict future prices precisely. One of the major problems with previous research on BTC price predictions is that they are primarily empirical research lacking sufficient analytical support to back up the claims. Therefore, this study aims to solve the BTC price prediction problem in the context of both macroeconomic and microeconomic theories by applying new machine learning methods. Previous work, however, shows mixed evidence of the superiority of machine learning over statistical analysis and vice versa, so more research is needed. This paper applies comparative approaches, including ordinary least squares (OLS), Ensemble learning, support vector regression (SVR), and multilayer perceptron (MLP), to investigate whether the macroeconomic, microeconomic, technical, and blockchain indicators based on economic theories predict the BTC price or not. The findings point out that some technical indicators are significant short-run BTC price predictors, thus confirming the validity of technical analysis. Moreover, macroeconomic and blockchain indicators are found to be significant long-term predictors, implying that supply, demand, and cost-based pricing theories are the underlying theories of BTC price prediction. Likewise, SVR is found to be superior to other machine learning and traditional models. This research’s innovation is looking at BTC price prediction through theoretical aspects. The overall findings show that SVR is superior to other machine learning models and traditional models. This paper has several contributions. It can contribute to international finance to be used as a reference for setting asset pricing and improved investment decision-making. It also contributes to the economics of BTC price prediction by introducing its theoretical background. Moreover, as the authors still doubt whether machine learning can beat the traditional methods in BTC price prediction, this research contributes to machine learning configuration and helping developers use it as a benchmark. 相似文献
47.
Shahzad Ahmed;Sehba Khatun;Sahar Sallam;Arshiya Ansari;Zeeshan Alam Ansari;Rishi Ranjan Kumar;Jabir Hakami;Afzal Khan 《Europhysics letters》2022,139(3)
In this work,porous silicon (P-Si) structures were fabricated by anodizing n-type monocrystalline Si into an ethanoic-HF solution. Anisotropic electrochemical etching with constant time and current density was carried out to fabricate pores and their average diameter was found to be . Raman spectra exhibited widened peaks for red,blue,and green wavelengths. The widened photoluminescence (PL) spectrum was blue-shifted owing to the quantum confinement effect. The P-Si exhibited an energy gap of 1.80 eV and manifested a direct bandgap. The photoresponse of the fabricated P-Si based device was studied at different laser irradiation wavelengthsin the range of 400–1100 nm. The best photoresponse was observed for 785 nm wavelength and the corresponding sensitivity was determined to be 9.4%. Hence,the P-Si can potentially be used for visible range photodetectors.https://doi.org/10.1209/0295-5075/ac7d08 相似文献
48.
Toluene was methylated with methanol and disproportionated using catalysts containing different Pt contents (0.2, 0.4 and 0.6%) supported on H‐ZSM‐5 or H‐mordenite (H‐M) zeolites in a fixed‐bed flow‐reactor operated atmospherically at temperatures of 300–500 °C in a flow of hydrogen. Platinum dispersion in the zeolite supports and acid sites strength distribution were evaluated using hydrogen chemisorption (1:1 stoichiometry) and ammonia temperature programmed desorption (TPD) in a differential scanning calorimeter (DSC). Toluene methylation was much faster on all catalysts than toluene disproportionation (DISP). Both reactions were more accelerated using H‐ZSM‐5 containing catalysts than H‐M containing catalysts. The yield of xylenes, and in particular para‐xylene, was significantly influenced by the yield of trimethylbenzenes (TMBs) in product. The selectivities for para‐, ortho‐ and meta‐xylenes production were found largely dependent on the Pt content in the catalysts, particularly when supported on H‐ZSM5‐zeolite. However, using Pt/H‐M catalysts, these selectivities were not strictly controlled by Pt content in the catalysts. 相似文献
49.
50.
Yunusa Umar Sahar Abdalla SK Manirul Haque Guillermo Salgado Moran Abdurrahman Ishaq Wilson Cardona Villada Jorge Dagnino Leone Marta Bunster 《中国化学会会志》2020,67(1):62-71
The optimized molecular structures, harmonic vibrational wavenumbers, and the corresponding vibrational assignments of (1S,2S)-tramadol and (1R,2R)-tramadol are computationally examined using the B3LYP density functional theory method together with the standard 6–311++G(d,p) and def2-TVZP basis sets. The optimized structures show that phenolic rings of both 1R,2R and 1S,2S tramadol adopt planar geometry, which are slightly distorted due to the substitution at the meta-position; and the six-membered cyclohexane adopts a slightly distorted chair conformation. The 1S,2S enantiomer is energetically more favorable than 1R,2R with the energy differences of 1.32 and 1.03 kcal/mol obtained at B3LYP/6–311++G(d,p) and B3LYP/Def2-TVZP levels, respectively. The analysis of the binding pocket in the silico molecular docking with the m-opioid receptor shows that it originated two clusters with the 1S,2S enantiomer and one cluster with the 1R,2R enantiomer of tramadol. The results point to a more stable complex of the m-opioid receptor with the 1R,2R enantiomer of tramadol. 相似文献