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Annular tautomerism: experimental observations and quantum mechanics calculations

The use of MP2 level quantum mechanical (QM) calculations on isolated heteroaromatic ring systems for the prediction of the tautomeric propensities of whole molecules in a crystalline environment was examined.

出版机构:Springer Netherlands

刊物名称:Journal of Computer-Aided Molecular Design

出版时间:2010

ISSN:0920-654X

数据源:报刊文摘

Binding Modes of 2-Phenylamino-6-oxopurines to Herpes Simplex Virus Thymidine Kinases

The "base mode" was occupied by 9H compounds such as 2-[3-(trifluoromethyl)phenylamino]-6- oxopurine (m-CF3PG) , and is characterized by rotation of the inhibitor by 180? around the minor axis of the purine ring.

出版机构:Bentham Science Publishers

刊物名称:Letters in Drug Design & Discovery

出版时间:2011

ISSN:1570-1808

数据源:报刊文摘

3-iodothyronamine effect on membrane F0F1 ATPsynthase and soluble F1

出版机构:Elsevier Science

刊物名称:Journal of Biotechnology

出版时间:2010

ISSN:0168-1656

数据源:报刊文摘

Preparation, in vitro screening and molecular modelling of symmetrical 4-tert-butylpyridinium cholinesterase inhibitors—Analogues of SAD-128

Carbamate inhibitors (e.g., pyridostimine bromide) are used as a pre-exposure treatment for the prevention of organophosphorus poisoning. They work by blocking acetylcholinesterase?s (AChE) native function and thus protect AChE against irreversible inhibition by organophosphorus compounds.

出版机构:Elsevier Science

刊物名称:Bioorganic & Medicinal Chemistry Letters

出版时间:2011

ISSN:0960-894X

数据源:报刊文摘

Towards non-peptide ANG II AT1 receptor antagonists based on urocanic acid: rational design, synthesis and biological evaluation

A series of o-, m- and p-benzyl tetrazole derivatives 11a?

出版机构:Springer Vienna

刊物名称:Amino Acids

出版时间:2011

ISSN:0939-4451

数据源:报刊文摘

Molecular insights into human receptor binding to 2009 H1N1 influenza A hemagglutinin

Abstract The current pandemic of the viral 2009 H1N1 influenza and its sustained human?human transmission has raised global concern for human health. The binding of the viral glycoprotein hemagglutinin (HA) and the human ?

出版机构:Springer Vienna

刊物名称:Monatshefte fuer Chemie/Chemical Monthly

出版时间:2010

ISSN:0026-9247

数据源:报刊文摘

Chemotherapeutic potential of 9-phenyl acridine: biophysical studies on its binding to DNA

Acridines and their derivatives are well-known probes for nucleic acids as well as being relevant in the field of drug development to establish new chemotherapeutic agents.

出版机构:Springer Verlag

刊物名称:European Biophysics Journal

出版时间:2010

ISSN:0175-7571

数据源:报刊文摘

Broad-spectrum amino acid-sensing class C G-protein coupled receptors: Molecular mechanisms, physiological significance and options for drug development

In this article, we consider the molecular mechanisms that underlie broad-spectrum amino acid sensing by a discrete subgroup of class C G-protein-coupled receptors that includes the calcium-sensing receptor, GPRC6A and heterodimers composed of two closely related receptor subunits, T1R1 and T1R3.

出版机构:Elsevier Science

刊物名称:Pharmacology & Therapeutics

出版时间:2010

ISSN:0163-7258

数据源:报刊文摘

Investigation of the interaction between endocrine disruptor bisphenol A and human serum albumin

In this study, the interaction of the endocrine disruptor bisphenol A (BPA) and human serum albumin (HSA) was investigated by molecular modelling, fluorescence, ultraviolet?visible spectroscopy (UV?vis), Fourier transform infrared spectroscopy (FT-IR) and circular dichroism spectroscopy (CD).

出版机构:Elsevier Science

刊物名称:Chemosphere

出版时间:2010

ISSN:0045-6535

数据源:报刊文摘

Metabolic and structural properties of human obestatin {1–23} and two fragment peptides

In this study we evaluated the acute metabolic effects of human obestatin {1?23} and fragment peptides {1?10} or {11?23} in high-fat fed mice, and then investigated their solution structure by NMR spectroscopy and molecular modelling. Obestatins {1?23} and {11?

出版机构:Elsevier Science

刊物名称:Peptides

出版时间:2010

ISSN:0196-9781

数据源:报刊文摘