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排序方式: 共有84条查询结果,搜索用时 16 毫秒
1.
Dr. Safaa M. Kishk Dr. Kirsty J. McLean Dr. Sakshi Sood Darren Smith Jack W.D. Evans Prof. Mohamed A. Helal Prof. Mohamed S. Gomaa Prof. Ismail Salama Prof. Samia M. Mostafa Dr. Luiz Pedro S. de Carvalho Colin W. Levy Prof. Andrew W. Munro Dr. Claire Simons 《ChemistryOpen》2019,8(7):995-1011
The emergence of untreatable drug-resistant strains of Mycobacterium tuberculosis is a major public health problem worldwide, and the identification of new efficient treatments is urgently needed. Mycobacterium tuberculosis cytochrome P450 CYP121A1 is a promising drug target for the treatment of tuberculosis owing to its essential role in mycobacterial growth. Using a rational approach, which includes molecular modelling studies, three series of azole pyrazole derivatives were designed through two synthetic pathways. The synthesized compounds were biologically evaluated for their inhibitory activity towards M. tuberculosis and their protein binding affinity (KD). Series 3 biarylpyrazole imidazole derivatives were the most effective with the isobutyl ( 10 f ) and tert-butyl ( 10 g ) compounds displaying optimal activity (MIC 1.562 μg/mL, KD 0.22 μM ( 10 f ) and 4.81 μM ( 10 g )). The spectroscopic data showed that all the synthesised compounds produced a type II red shift of the heme Soret band indicating either direct binding to heme iron or (where less extensive Soret shifts are observed) putative indirect binding via an interstitial water molecule. Evaluation of biological and physicochemical properties identified the following as requirements for activity: LogP >4, H-bond acceptors/H-bond donors 4/0, number of rotatable bonds 5–6, molecular volume >340 Å3, topological polar surface area <40 Å2. 相似文献
2.
Abou-Dina M. S. Helal M. A. Ghaleb Ahmed F. Kaoullas George Georgiou Georgios C. 《Meccanica》2020,55(7):1499-1507
Meccanica - The occurrence of slip complicates the estimation of the viscosity in rheometric flows. Thus, special analyses and experimental protocols are needed in order to obtain reliable... 相似文献
3.
Mohamed A. Salem Samir Y. Abbas Mohamed H. Helal Abdullah Y. Alzahrani 《Journal of heterocyclic chemistry》2021,58(11):2117-2123
As trail to overcome on the antimicrobial drug-resistance problems, new functionalized 2-pyridinone and 2-iminochromene derivatives bearing morpholine moiety were designed and synthesized. The 2-pyridinone derivatives were obtained through the cyclization of cyanoacetohydrazone of 4-morpholinylacetophenone with 1,3-dicarbonyl compounds, α,β-unsaturated nitriles or 2-(arylidene)malononitriles. The 2-iminochromene derivatives were synthesized through the ring closure of cyanoacetohydrazonewith salicylaldehyde derivatives. The antibacterial and antifungal activities for the synthesized 2-pyridinone and 2-iminochromene derivatives were investigated. Most of the tested compounds showed moderate activity against P. vulgaris. Compounds 4a,b and 5a,b showed moderate activity against G −ve bacteria. All iminochromene derivatives showed moderate activity against C. albicans. Compound 8c was the most active compound. 相似文献
4.
Riju Khandaker M. Kamruzzaman M. Afrose R. Rahman M. Khan M. K. R. Liton M. N. H. Helal M. A. Anam T. K. Rahman M. M. 《Crystallography Reports》2020,65(6):968-979
Crystallography Reports - Transition metals doped FeS2 thin films are promising materials for optoelectronics, energy saving and storage applications. This is a first time report on the... 相似文献
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Ratiometric fluorescent chemosensors based on the position of ring annulation of the naphthol–thiazole moiety for quantification of zinc ions in aqueous ethanol were synthesized and investigated. It was found that sensor 3 exhibited a remarkably large red shift of 140 nm in emission upon complexation with Zn2+. A TD-B3LYP/6-31G (d,p) calculation was performed to characterize the nature of the fluorescence behavior of sensor 3 upon Zn2+ complexation. The combination of experimental and computational analyses provides a more complete understanding of the molecular level origin of these unique photophysical properties of this type of chemosensor. 相似文献
7.
The characteristics of ion beam extraction and focused to a volume as small as possible were investigated with the aid of computer code SIMION 3D version 7. This has been used to evaluate the extraction characteristics (accel-decel system) to generate an ion beam with low beam emittance and high brightness. The simulation process can provide a good study for optimizing the extraction and focusing system of the ion beam without any losses and transported to the required target. Also, a study of a simulation model for the extraction system of the ion source was used to describe the possible plasma boundary curvatures during the ion extraction that may be affected by the change in an extraction potential with a constant plasma density meniscus. 相似文献
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9.
Aasif Helal Hyun Gon Kim Manik Kumer Ghosh Cheol-Ho Choi Sung-Hong Kim Hong-Seok Kim 《Tetrahedron》2013
Two new reactive and highly selective turn-on fluorescent chemosensors based on the position of ring annulation of the naphthalene–thiazole moiety for aluminum ions in ethanol, were synthesized and investigated. It was found that sensors 2 and 4 exhibited a remarkable enhancement of emission upon complexation with Al3+. A TD-B3LYP/6-31G(d,p) calculation was performed to characterize the nature of the fluorescence behavior of sensors 2 and 4 upon Al3+ complexation. The mechanism of fluorescence was based on the cation promoted hydrolysis of ester and subsequent complexation. The combination of experimental and computational analyses provides a more complete understanding of the molecular level origin of these types of unique photophysical properties. 相似文献
10.
This review paper gives an extensive overview of the soliton solutions for some famous partial differential equations like KdV, mKdV, Sine–Gordon, and nonlinear Schrödinger equations. Different analytical methods of treatment as well as those of numerical methods are presented in this review paper. Finally relations between the soliton solution and fluid mechanics are shown. 相似文献