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Table of Contents

Molecules, Volume 9, Issue 8 (August 2004), Pages 622-712

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	p. 622-626 Linda A. Jacob, Bianca Matos, Corey Mostafa, Joelle Rodriguez and Joanne Kivella Tillotson Article: A Facile Synthesis of Substituted Benzyl Selenocyanates† Molecules 2004, 9(8), 622-626; doi:10.3390/90800622 Received: 8 May 2004 / Accepted: 8 May 2004 / Published: 31 July 2004 Show/Hide Abstract | Download PDF Full-text (135 KB) Abstract: Benzyl selenocyanates can be made from the corresponding benzylic bromides or chlorides in 30-60 minutes using acetonitrile as a solvent. The products may be obtained pure in satisfactory yields without recourse to chromatography.
	p. 627-631 Edmont V. Stoyanov and Ivo C. Ivanov Article: Convenient Replacement of the Hydroxy by an Amino Group in 4 Hydroxycoumarin and 4-Hydroxy-6-methyl-2-pyrone under Microwave Irradiation Molecules 2004, 9(8), 627-631; doi:10.3390/90800627 Received: 4 June 2004 / Accepted: 18 June 2004 / Published: 31 July 2004 Show/Hide Abstract | Download PDF Full-text (158 KB) Abstract: The reaction of 4-hydroxycoumarin (1) with some primary amines 2a-h and morpholine (2i) under microwave irradiation occurred without opening of the lactone ring to give N-substituted 4-aminocoumarins 3a-i in excellent yields. Under the same experimental conditions, 4-hydroxy-6-methyl-2-pyrone (4) reacted with benzylamine (2e) or 2-phenyl- ethylamine (2f) to give the corresponding N,N'-disubstituted 4-amino-6-methyl-2-pyridones 5e,f. The main advantages of this procedure are dramatically shortened reaction times, higher amine utilization and considerably improved yields.
	p. 632-649 Francisco Torrens Article: A Comparative Study of O2, CO and CN Binding to Heme IX Protein Models Molecules 2004, 9(8), 632-649; doi:10.3390/90800632 Received: 26 April 2004 / Accepted: 7 June 2004 / Published: 31 July 2004 Show/Hide Abstract | Download PDF Full-text (287 KB) Abstract: Parametrization of a molecular-mechanics program to include terms specificfor five- and six-coordinate transition metal complexes results in computer-simulatedstructures of heme complexes. The principal new feature peculiar to five and sixcoordination is a term that measures the effect of electron-pair repulsion modified by theligand electronegativity and takes into account the different structural possibilities. Themodel system takes into account the structural differences of the fixing centre in thehaemoglobin subunits. The customary proximal histidine is added. The prosthetic groupheme IX is wholly considered in our model. The calculations show clearly that certainconformations are much more favourable that others for fixing O2. From the O2 bindingin haemoglobin, myoglobin and simple Fe porphyrin models it is concluded that the bentO2 ligand is best viewed as bound superoxide O2–. Axial ligands are practically free-rotating. A small modification of the model in both crystal and protein matrix affects theorientation of the ligands in experimental systems.
	p. 650-657 Ali El Antri, Ibtissam Messouri, Mohamed Bouktaib, Rachid El Alami, Michael Bolte, Brahim El Bali and Mohammed Lachkar Article: Isolation and X-ray Crystal Structure of Tetrahydroisoquinoline Alkaloids from Calycotome Villosa Subsp. intermedias Molecules 2004, 9(8), 650-657; doi:10.3390/90800650 Received: 18 December 2003; in revised form: 6 July 2004 / Accepted: 11 July 2004 / Published: 31 July 2004 Show/Hide Abstract | Download PDF Full-text (192 KB) Abstract: Two tetrahydroisoquinoline alkaloids were extracted from the alkaloid fraction of a methanol extract of the seeds of Calycotome Villosa Subsp. intermedia. Their structures were established as (R)-1-hydroxymethyl-7-8-dimethoxy-1,2,3,4-tetrahydro- isoquinoline (1) and (S)-7-hydroxymethyl-2-3-dimethoxy-7,8,9,10-tetrahydroisoquinoline chloride (2) by spectroscopic techniques and X-ray diffraction analysis.
	p. 658-665 Shar Saad Al-Shihry Article: Synthesis of Substituted Stilbenes via the Knoevenagel Condensation Molecules 2004, 9(8), 658-665; doi:10.3390/90800658 Received: 15 January 2004; in revised form: 4 July 2004 / Accepted: 8 July 2004 / Published: 31 July 2004 Show/Hide Abstract | Download PDF Full-text (174 KB) Abstract: Knoevenagel condensations between aldehydes and substrates containing active methylene groups were carried out in ethanol at room temperature, in the presence of potassium phosphate, to afford unsymmetrical olefins. These condensations have been shown to afford only the E-isomers in greater than 80% yields. Salicylaldehyde first produces the Knoevenagel condensation products, which undergo a subsequent heterocyclization to give coumarin derivatives. The structures of the synthesized compounds were established on the basis of UV, IR, MS and NMR spectroscopy.
	p. 666-672 Wilson Cardona G., Winston Quiñones Quiñones F. and Fernando Echeverri L. Article: Leishmanicidal Activity of Passifloricin A and Derivatives Molecules 2004, 9(8), 666-672; doi:10.3390/90800666 Received: 19 April 2004; in revised form: 28 June 2004 / Accepted: 6 July 2004 / Published: 31 July 2004 Show/Hide Abstract | Download PDF Full-text (155 KB) Abstract: Several natural and hemisyntetic passifloricins were assayed against Leishmania panamensis amastigotes. High leishmanicidal activity as well as toxicity was observed. The structure of a new compound is also reported.
	p. 673-693 J. D. Carballeira, M. A. Quezada, E. Álvarez and J. V. Sinisterra Article: High Throughput Screening and QSAR-3D/CoMFA: Useful Tools to Design Predictive Models of Substrate Specificity for Biocatalysts† Molecules 2004, 9(8), 673-693; doi:10.3390/90800673 Received: 17 March 2004 / Accepted: 10 July 2004 / Published: 31 July 2004 Show/Hide Abstract | Download PDF Full-text (403 KB) Abstract: After a hierarchical microbial screening process, new microorganisms have been discovered that act as biocatalysts for the stereoselective oxidation of secondary alcohols or for ketone reduction. Oxidation activity is more widespread in yeasts and bacteria, while actinomycetes, filamentous fungi and yeasts present the highest reduction activities. QSAR-3D/CoMFA is an adequate technique to design predictive models of the biocatalysts’ activity. In this paper CoMFA models are designed to compare the activities of the biocatalysts selected for the oxidation of alcohols and for the reduction of ketones, starting from the results obtained during the screening process. These models are useful for learning about the activity of these microorganisms and to compare the substrate specificity requirements between alcohol oxidation and ketone reduction biocatalysts.
	p. 694-704 Plamen A. Angelov, Iliyan I. Ivanov and Atanas P. Venkov Article: Synthesis of Some Novel 11b-Substituted Pyrimido[6,1-a]-isoquinoline Derivatives Molecules 2004, 9(8), 694-704; doi:10.3390/90800694 Received: 17 June 2004 / Accepted: 29 June 2004 / Published: 31 July 2004 Show/Hide Abstract | Download PDF Full-text (225 KB) Abstract: A series of novel 11b-substituted 1,6,7,11b-tetrahydropyrimido[6,1-a]- isoquinoline-2,4-diones and 4-thioxo-1,3,4,6,7,11b-hexahydropyrimido[6,1-a]isoquinolin-2- ones were synthesized, utilizing two alternative strategies for ring closure of tetrahydroisoquinoline intermediates obtained from N-phenethyl enaminones
	p. 705-712 Mehdi Shariat and Sohrab Abdollahi Article: Synthesis of Benzoxazinone Derivatives: A New Route to 2 (N Phthaloylmethyl)-4H-3,1-benzoxazin-4-one Molecules 2004, 9(8), 705-712; doi:10.3390/90800705 Received: 8 May 2004; in revised form: 29 July 2004 / Accepted: 30 July 2004 / Published: 31 July 2004 Show/Hide Abstract | Download PDF Full-text (157 KB) Abstract: A new method has been designed to prepare the known benzoxazinone derivative 2-(N-phthaloylmethyl)-4H-3,1-benzoxazin-4-one (4). The acyl chloride derivative N-phthaloylglycine reacts with anthranilic acid in chloroform, in the presence of triethylamine, to give an intermediate that is then reacted with cyanuric chloride, used as a cyclization agent, to produce the benzoxazinone derivative.
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