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排序方式: 共有399条查询结果,搜索用时 19 毫秒
31.
Gani Issayev Khalil Djebbi Goutham Kukkadapu Marco Mehl Scott W. Wagnon William J. Pitz Aamir Farooq 《Proceedings of the Combustion Institute》2021,38(1):641-649
Distillate fuels contain significant proportions of naphtheno-aromatic components and tetralin is a suitable surrogate component to represent this molecular moiety. The presence of aromatic and naphthyl rings makes kinetic modeling of tetralin very challenging. Primary radicals formed during the oxidation of tetralin can be aryl, benzylic or paraffinic in nature. Using available information on reaction paths and rate constants of naphthenes and alkyl-aromatics, a kinetic model of tetralin has been developed in the current study with emphasis on low-temperature chemistry and high-pressure conditions. Due to the lack of high-level quantum chemical calculations on reaction pathways of tetralin, analogous rates from ab-initio studies on benzylic and paraffinic radicals have been adopted here. Some modifications to the reaction rate rules are incorporated to account for the unique characteristics of tetralin's molecular structure. Important reaction channels have been identified using reaction path and brute force sensitivity analyses. In order to investigate the model performance at low temperatures, new experiments are carried out in a rapid compression machine on blends of tetralin and 3-methylpentane. Blending of low-reactivity tetralin with a high-reactivity alkane allowed the investigation of tetralin ignition at very low temperatures (665 – 856 K). The kinetic model developed in the current study is found to predict the current experiments and literature data adequately. The new model will aid in high-fidelity surrogate predictions at engine-relevant conditions. 相似文献
32.
Mirza Saqib Baig Ashutosh Kumar Mohammad Imran Siddiqi Neena Goyal 《Journal of computer-aided molecular design》2010,24(1):77-87
Leishmania donovani dipeptidylcarboxypeptidsae (LdDCP), an angiotensin converting enzyme (ACE) related metallopeptidase has been identified and
characterized as a putative drug target for antileishmanial chemotherapy. The kinetic parameters for LdDCP with substrate,
Hip-His-Leu were determined as, Km, 4 mM and Vmax, 1.173 μmole/ml/min. Inhibition studies revealed that known ACE inhibitors
(captopril and bradykinin potentiating peptide; BPP1) were weak inhibitors for LdDCP as compared to human testicular ACE (htACE)
with Ki values of 35.8 nM and 3.9 μM, respectively. Three dimensional model of LdDCP was generated based on crystal structure
of Escherichia coli DCP (EcDCP) by means of comparative modeling and assessed using PROSAII, PROCHECK and WHATIF. Captopril docking with htACE,
LdDCP and EcDCP and analysis of molecular electrostatic potentials (MEP) suggested that the active site domain of three enzymes
has several minor but potentially important structural differences. These differences could be exploited for designing selective
inhibitor of LdDCP thereby antileishmanial compounds either by denovo drug design or virtual screening of small molecule databases. 相似文献
33.
Saleha S. Khan Afsar Khan Amir Ahmed Viqar U. Ahmad Umar Farooq Saima Arshad Sadia Bader Aqib Zahoor Imran N. Siddiqui Bilge Sener Nurgun Erdemoglu 《Helvetica chimica acta》2010,93(10):2070-2074
From the aerial parts of Zygophyllum fabago, two new monosodium salts of sulfated derivatives of ursolic acid, along with two known quinovic acid glycosides were isolated. The structures of the new compounds were determined as (3β,4α)‐3,23,30‐trihydroxyurs‐20‐en‐28‐al 3,23‐di(sulfate) sodium salt (1 : 1) ( 1 ) and of (3β,4α)‐3,23,28‐trihydroxyurs‐20‐en‐30‐yl β‐D ‐glucopyranoside 3,23‐di(sulfate) sodium salt (1 : 1) ( 2 ) with the molecular formula C30H47NaO10S2 and C36H59NaO15S2, respectively. The structures of the known compounds were 3‐O‐(2‐O‐sulfo‐β‐D ‐quinovopyranosyl)quinovic acid 28‐β‐D ‐glucopyranosyl ester ( 3 ) and 3‐O‐(β‐D ‐glucopyranosyl)quinovic acid 28‐β‐D ‐glucopyranosyl ester ( 4 ) (quinovic acid=(3β)‐3‐hydroxyurs‐12‐ene‐27,28‐dioic acid). The structures of all these compounds were determined by using 1D‐ and 2D‐NMR spectroscopic techniques. 相似文献
34.
35.
Saqib Ali Syed Usman Ahmad Sadiq‐ur‐Rehman Saira Shahzadi Masood Parvez Muhammad Mazhar 《应用有机金属化学》2005,19(1):200-200
A trigonal bipyramidal C2ClS2 coordination geometry for tin is found in Ph2Sn(S2CN(CH2)5)Cl. Copyright © 2005 John Wiley & Sons, Ltd. 相似文献
36.
Arif Rafiq Nazir Ahmad Mir Farooq Ahmad 《应用数学和力学(英文版)》2007,28(7):901-906
In account of the famous Cebysev inequality, a rich theory has appeared in the literature. We establish some new weighted Cebysev type integral inequalities. Our proofs are of independent interest and provide new estimates on these types of inequalities. 相似文献
37.
Muhammad Alamzeb M. Rafiullah Khan Mamoon-Ur-Rashid Saqib Ali Ashfaq Ahmad Khan 《Natural product research》2015,29(17):1664-1669
Bioassay-guided isolation and fractionation of Berberis jaeschkeana Schneid var. jaeschkeana stem resulted in the isolation and characterisation of a new long chain hydroxy ester named as berberinol (1) along with six known compounds (2–7). All the structures were established from 1D and 2D spectroscopic data. Crude extract, sub-fractions and all the isolated compounds were evaluated for their anti-fungal and urease enzyme inhibition properties. All of the sub-fractions and compounds showed good anti-fungal and urease enzyme inhibition properties. Minimum inhibitory concentrations (MICs) were calculated for all active samples in case of urease enzyme inhibition. MICs values were found to be in the range of 39.03–49.78 μg/mL for urease enzyme inhibition. 相似文献
38.
Fatima Javed Saqib Ali Saira Shahzadi Nasir Khalid Saira Tabassum Imran Khan Saroj K. Sharma Kushal Qanungo 《中国化学会会志》2015,62(8):728-738
New organotin(IV) complexes have been synthesized by treating potassium o‐isopropyl carbonodithioate with R2SnCl2/R3SnCl in 1 : 2/1 : 1 M/L ratio. All complexes have been characterized by IR and NMR (1H, 13C) spectroscopy. IR results shows that ligand acts as bidentate which is also confirmed by semi‐empirical study. NMR data reveals four coordinated geometry in solution. Computed positive heat of formation shows that complex 5 is thermodynamically unstable. UV/visible spectroscopy was used to assess the mode of interaction and binding of the complexes with DNA which shows that complex 5 exhibits higher binding constant as compared to complex 3 . In protein kinase inhibition assay, compound 3 was found most active, while other biological activities shows that triorganotin(IV) complexes are biologically more active as compared to diorganotin(IV) complexes. 相似文献
39.
Diorganotin(IV) Complexes with Monohydrate Disodium Salt of Iminodiacetic Acid: Synthesis,Characterization, Crystal Structure and Biological Activities
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Shabbir Hussain Saqib Ali Saira Shahzadi Corrado Rizzoli Muhammad Shahid 《中国化学会会志》2015,62(9):793-802
Diorganotin(IV) derivatives have been synthesized by the reaction of R2SnL2 (R=n‐Bu 1 , Ph 2 ) with monohydrate disodium salt of iminodiacetic acid ( Na2L ) in 1 : 1 M/L ratio under reflux conditions. The compounds have been characterized by FT‐IR, NMR (1H and 13C) spectoscopy, electron ionization mass spectrometry (EIMS), thermogravimetric analyses (TGA) and single crystal XRD. FTIR data indicates a mono‐dentate binding mode of the carboxylic acid group as well as participation of the amino nitrogen and aqua oxygen in coordination with organotin(IV) moieties. NMR data demonstrates a tetra‐coordinated environment around tin(IV) in solution. Mass spectrometric and thermogravimetric analyses verify the close similarities between the molecular structures of both complexes. The thermal stability of diphenyltin(IV) derivative ( 2 ) was found slightly higher than that of the free ligand ( Na2L ). Single crystal X‐ray analysis of the complex 1 have shown a hexa‐coordinated geometry around Sn(IV) with trans configuration. There are evidences for the existence of intermolecular hydrogen bonding in the structure of the complexes. The products displayed significant antibacterial and antifungal activities in contrast to the biologically inactive ligand precursor. However, the hemolytic cytoxicity of the complexes was comparatively high than the free ligand. 相似文献
40.
Abid OU Nawaz M Ibad MF Khera RA Iaroshenko V Langer P 《Organic & biomolecular chemistry》2011,9(7):2185-2191
Aryl-substituted pyridines and pyrimidines were prepared by [4+2] cycloadditions of alkynyl-substituted pyridines and -pyrimidines with electron-rich dienes. The reactions proceed by formation of a bridged cycloadduct and subsequent thermal extrusion of ethylene. The pyridine moiety plays a crucial role for the success of the reaction. 相似文献