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Ieodoglucomides A (1) and B (2), unique glycolipopeptides consisting of an amino acid, a new fatty acid, a succinic acid, and a sugar, were isolated from a Marine-derived bacterium Bacillus licheniformis. The absolute stereochemistry of 1 and 2 was determined by deploying coupling constants, Marfey's and Mosher's methods, and literature reviews. Compounds 1 and 2 displayed moderate in vitro antimicrobial activity. Furthermore, ieodoglucomide B (2) exhibited cytotoxic activity against lung cancer and stomach cancer cell lines with GI(50) values of 25.18 and 17.78 μg/mL, respectively. 相似文献
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Tareq Irshaidat 《Journal of Physical Organic Chemistry》2010,23(1):67-74
This computational organic chemistry study was performed using the hybrid functional B3LYP. Many basis sets were evaluated and the basis set 6‐31G(d) was found to be the most practical in terms of time and accuracy. The study presents the first method in the chemical literature that allows estimation of submolecular charges in mesoionic compounds. The theory was built on a reference model structure for which the absolute value of charge of the aromatic p‐orbitals is known. This is the cornerstone, and by employing the harmonic oscillator model of aromaticity (HOMA) many parameters can be quantified. The electronic structure of the title compound was the subject of this approach. The study addressed the following points: geometries, infrared frequencies, NMR chemical shifts, calculated charges, a chemical reactivity, and the frontier orbitals. The calculations illustrate that the π‐system of the CN4 segment includes considerable aromatic character and carries a positive charge while the overall charge is negative. This allows classifying it as a σ‐acceptor/π‐donor while the exocyclic counter anion, the sulfur atom, is a σ‐donor/π‐acceptor. The substituents (R groups) in this case are only σ‐donors. The approach may be applied to other mesoionic and mesoaromatic systems. Copyright © 2009 John Wiley & Sons, Ltd. 相似文献
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Dedachi K Hirakawa T Fujita S Khan MT Sylte I Kurita N 《Journal of computational chemistry》2011,32(14):3047-3057
Thermolysin (TLN) is a metalloprotease widely used as a nonspecific protease for sequencing peptide and synthesizing many useful chemical compounds by the chemical industry. It was experimentally shown that the activity and functions of TLN are inhibited by the binding of many types of amino acid dipeptides. However, the binding mechanisms between TLN and dipeptides have not been clarified at the atomic and electronic levels. In this study, we investigated the binding mechanisms between TLN and four dipeptides. Specific interactions and binding free energies (BFEs) between TLN and the dipeptides were calculated using molecular simulations based on classical molecular dynamics and ab initio fragment molecular orbital (FMO) methods. The molecular systems were embedded in solvating water molecules during calculations. The calculated BFEs were qualitatively consistent with the trend of the experimentally observed inhibition of TLN activity by binding of the dipeptides. In addition, the specific interactions between the dipeptides and each amino acid residue of TLN or solvating water molecules were elucidated by the FMO calculations. 相似文献
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Ibrahim Muhammad Algehyne Ebrahem A. Saeed Tareq Berrouk Abdallah S. Chu Yu-Ming 《Journal of Thermal Analysis and Calorimetry》2021,145(4):1993-2003
Journal of Thermal Analysis and Calorimetry - In this paper, thermal conductivity prediction of nanofluids is discussed by the RSM and ANN models. The nanofluids contain SiO2 nanoparticles, and... 相似文献
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(212)Pb@C(60) and its water-soluble derivatives: synthesis, stability, and suitability for radioimmunotherapy 总被引:1,自引:0,他引:1
Diener MD Alford JM Kennel SJ Mirzadeh S 《Journal of the American Chemical Society》2007,129(16):5131-5138
Fullerenes could potentially play a valuable role in radioimmunotherapy by more stably encapsulating radionuclides, especially where conventional chelation chemistry is inadequate due to the physical and/or chemical properties of the radionuclide. One of the therapeutically useful radionuclides that requires improved containment in vivo is 212Pb (tau1/2 = 10.6 h), the beta-emitting parent to alpha-emitting 212Bi (tau1/2 = 60.6 min). Myelotoxicity resulting from the accumulation of 212Pb in the bone marrow has limited the use of this radionuclide despite its favorable decay characteristics. In this work, 212Pb@C60 and its malonic ester derivatives were prepared for the first time by allowing the 212Pb to recoil into C60 following alpha-decay from its parent, 0.15-s 216Po, generated in situ from the decay of 224Ra (tau1/2 = 15 days). Repeated washing of the organic phase containing the 212Pb@C60 malonic esters with challenge solutions containing cold Pb2+ ions demonstrated that some of the 212Pb could not be exchanged and was apparently inside of the fullerenes. Malonic esters of endohedral alpha-emitting 213Bi (tau1/2 = 45 min) fullerenes were prepared by an analogous procedure. Following acidification of the esters, a preliminary biodistribution study in mice was performed with the untargeted water-soluble radiofullerenes. It was found that 212Pb did not accumulate in bone after being administered as an endohedral fullerene, in contrast to results with polyhydroxylated radiofullerenes and conventional polyaminocarboxylate chelators for 212Pb. The results indicate that 212Pb is held more tightly in the fullerene than in other methods and suggest that fullerenes may have an important role in the targeted delivery of 212Pb. 相似文献
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Abdur Rauf Himani Badoni Tareq Abu-Izneid Ahmed Olatunde Md. Mominur Rahman Sakshi Painuli Prabhakar Semwal Polrat Wilairatana Mohammad S. Mubarak 《Molecules (Basel, Switzerland)》2022,27(10)
Neuroinflammation, a protective response of the central nervous system (CNS), is associated with the pathogenesis of neurodegenerative diseases. The CNS is composed of neurons and glial cells consisting of microglia, oligodendrocytes, and astrocytes. Entry of any foreign pathogen activates the glial cells (astrocytes and microglia) and overactivation of these cells triggers the release of various neuroinflammatory markers (NMs), such as the tumor necrosis factor-α (TNF-α), interleukin-1β (IL-1β), interleukin-1β (IL-10), nitric oxide (NO), and cyclooxygenase-2 (COX-2), among others. Various studies have shown the role of neuroinflammatory markers in the occurrence, diagnosis, and treatment of neurodegenerative diseases. These markers also trigger the formation of various other factors responsible for causing several neuronal diseases including Alzheimer’s disease (AD), Parkinson’s disease (PD), Huntington’s disease (HD), multiple sclerosis (MS), ischemia, and several others. This comprehensive review aims to reveal the mechanism of neuroinflammatory markers (NMs), which could cause different neurodegenerative disorders. Important NMs may represent pathophysiologic processes leading to the generation of neurodegenerative diseases. In addition, various molecular alterations related to neurodegenerative diseases are discussed. Identifying these NMs may assist in the early diagnosis and detection of therapeutic targets for treating various neurodegenerative diseases. 相似文献
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Anas D. Khalaf Tareq Saeed Reman Abu-Shanab Waleed Almutiry Mahmoud Abouagwa 《Entropy (Basel, Switzerland)》2022,24(5)
This study deals with drift parameters estimation problems in the sub-fractional Vasicek process given by , with , being unknown and ; here, represents a sub-fractional Brownian motion (sfBm). We introduce new estimators for and for based on discrete time observations and use techniques from Nordin–Peccati analysis. For the proposed estimators and , strong consistency and the asymptotic normality were established by employing the properties of . Moreover, we provide numerical simulations for sfBm and related Vasicek-type process with different values of the Hurst index H. 相似文献
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Ibrahim Muhammad Saeed Tareq Algehyne Ebrahem A. Khan Majid Chu Yu-Ming 《Journal of Thermal Analysis and Calorimetry》2021,144(6):2435-2448
Journal of Thermal Analysis and Calorimetry - In this paper, the process of natural convection heat transfer (NCHT) and production of entropy (POF) in a portion of a tube has been modeled... 相似文献
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