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Molecules, Volume 7, Issue 8 (August 2002), Pages 566-689

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Research

Jump to: Review

Open AccessArticle Towards Highly Activating Leaving Groups: Studies on the Preparation of Some Halogenated Alkyl Sulfonates
Molecules 2002, 7(8), 601-617; doi:10.3390/70800601
Received: 16 May 2002 / Revised: 13 August 2002 / Accepted: 24 August 2002 / Published: 31 August 2002
Cited by 4 | PDF Full-text (371 KB) | HTML Full-text | XML Full-text
Abstract The trichloromethylsulfonyl-, dichloromethylsulfonyl-, chlorosulfonyl-, and fluorosulfonyl esters of a neopentyl-type alcohol have been prepared via sulfonylation or sulfinylation followed by oxidation. The preparative usefulness and potential of the transformations are discussed. Full article
Open AccessArticle Synthesis of Substituted 2-Pyridyl-4-phenylquinolines
Molecules 2002, 7(8), 618-627; doi:10.3390/70800618
Received: 21 June 2002 / Revised: 2 August 2002 / Accepted: 3 August 2003 / Published: 31 August 2002
Cited by 10 | PDF Full-text (84 KB) | HTML Full-text | XML Full-text
Abstract
The acid-catalyzed condensation of o-aminobenzophenones with aromatic acetyl derivatives, in a basic methanol/tetrahydrofuran medium, has been used to prepare a series of substituted 2-pyridyl-4-phenylquinolines. Derivatives having two aza binding sites can act as asymmetric bidendate ligands to complex transition metals such as [...] Read more.
The acid-catalyzed condensation of o-aminobenzophenones with aromatic acetyl derivatives, in a basic methanol/tetrahydrofuran medium, has been used to prepare a series of substituted 2-pyridyl-4-phenylquinolines. Derivatives having two aza binding sites can act as asymmetric bidendate ligands to complex transition metals such as ruthenium, osmium or iridium. All the compounds were characterized by elemental analysis, Ei or FAB (+) MS, 1H- and 13C-NMR spectroscopies. Complete assignments of the 1H spectra were accomplished by using a combination of one- and two-dimensional NMR techniques. Full article
Open AccessArticle Novel Cytotoxic Oxopyridoindolizines: iso-Propyl-7,8,9-trichloro-6,7,8,9-tetrahydro-5-oxopyrido[2,3-a]-indolizine-10-carboxylates (OPIC)
Molecules 2002, 7(8), 628-640; doi:10.3390/70800628
Received: 16 May 2002 / Revised: 5 August 2002 / Accepted: 5 August 2002 / Published: 31 August 2002
Cited by 7 | PDF Full-text (95 KB) | HTML Full-text | XML Full-text
Abstract
A series of eight new alkyl-7,8,9-trichloro-6,7,8,9-tetrahydro-5-oxopyrido[2,3-a]-indolizine-10-carboxylates (OPIC), analogues of camptothecin (CPT), were prepared in a one-pot reaction of 2,2'-bipyridine-3,3'-dicarboxylic acid (BPA) with a mixture of thionyl chloride/chlorine, followed by addition of the appropriate alcohol. This led to a mixture of OPIC compounds [...] Read more.
A series of eight new alkyl-7,8,9-trichloro-6,7,8,9-tetrahydro-5-oxopyrido[2,3-a]-indolizine-10-carboxylates (OPIC), analogues of camptothecin (CPT), were prepared in a one-pot reaction of 2,2'-bipyridine-3,3'-dicarboxylic acid (BPA) with a mixture of thionyl chloride/chlorine, followed by addition of the appropriate alcohol. This led to a mixture of OPIC compounds 3a-d, 4a-d and 3,3'-dialkoxycarbonyl-2,2'-bipyridines (BPE, 2a-d). The isopropyl OPIC 3c and its corresponding diastereoisomer 4c showed marked activity against three cancer cell lines compared to other analogs. These same diastereoisomers also displayed high cytotoxic activity against five leukemia cell lines, thus the presence of an isopropyl substituent on the carboxylic ester, as opposed to other alkyl substituents, appears to play a key role in the cytotoxic potency of this new class of compounds. Full article
Open AccessArticle 2,3-Bifunctionalized Quinoxalines: Synthesis, DNA Interactions and Evaluation of Anticancer, Anti-tuberculosis and Antifungal Activity
Molecules 2002, 7(8), 641-656; doi:10.3390/70800641
Received: 13 February 2002 / Revised: 8 August 2002 / Accepted: 10 August 2002 / Published: 30 August 2002
Cited by 29 | PDF Full-text (164 KB) | HTML Full-text | XML Full-text
Abstract
A variety of 2,3-bifunctionalized quinoxalines (6-14) have been prepared by the condensation of 1,6-disubstituted-hexan-1,3,4,6-tetraones (1-4) with o-phenylenediamine, (R,R)-1,2-diaminocyclohexane and p-nitro-o-phenylenediamine. It is concluded that strong intramolecular N-H----O bonds in the favoured keto-enamine form may be responsible for the minimal biological activities observed [...] Read more.
A variety of 2,3-bifunctionalized quinoxalines (6-14) have been prepared by the condensation of 1,6-disubstituted-hexan-1,3,4,6-tetraones (1-4) with o-phenylenediamine, (R,R)-1,2-diaminocyclohexane and p-nitro-o-phenylenediamine. It is concluded that strong intramolecular N-H----O bonds in the favoured keto-enamine form may be responsible for the minimal biological activities observed in DNA footprinting, antitubercular, anti-fungal and anticancer tests with these hyper π-conjugated quinoxaline derivatives. However, subtle alteration by addition of a nitro group affecting the charge distribution confers significant improvements in biological effects and binding to DNA. Full article
Open AccessArticle DivCalc: A Utility for Diversity Analysis and Compound Sampling
Molecules 2002, 7(8), 657-661; doi:10.3390/70800657
Received: 1 July 2002 / Revised: 29 July 2002 / Accepted: 7 August 2002 / Published: 31 August 2002
PDF Full-text (187 KB) | HTML Full-text | XML Full-text
Abstract
Diversity, in the form of genetic diversity, chemical diversity etc, is a very important concept in several areas of scientific research, and calculation of diversity is one of the most important considerations in pre-clinical drug discovery research and, in particular, in design [...] Read more.
Diversity, in the form of genetic diversity, chemical diversity etc, is a very important concept in several areas of scientific research, and calculation of diversity is one of the most important considerations in pre-clinical drug discovery research and, in particular, in design of diverse chemical libraries for combinatorial chemistry and compound selection for High Throughput Screening (HTS). DivCalc is a WindowsTM based software that implements a previously published method of diversity calculation [1]. This facilitates sampling of a given data matrix to obtain the most diverse compounds that span the entire descriptor space. Full article
Open AccessArticle NMR Detection of Isomers Arising from Restricted Rotation of the C-N Amide Bond of N-Formyl-o-toluidine and N,N’-bis-Formyl-o-tolidine
Molecules 2002, 7(8), 662-673; doi:10.3390/70800662
Received: 19 April 2002 / Revised: 28 July 2002 / Accepted: 13 August 2002 / Published: 31 August 2002
Cited by 22 | PDF Full-text (135 KB) | HTML Full-text | XML Full-text
Abstract
Full and unambiguous assignment of all 1H- and 13C-NMR resonances of the isomers due to restricted C-N amide bond rotation of N-formyl-o-toluidine and N,N'-bis-formyl-o-tolidine in DMSO-d6 is reported. The cis [...] Read more.
Full and unambiguous assignment of all 1H- and 13C-NMR resonances of the isomers due to restricted C-N amide bond rotation of N-formyl-o-toluidine and N,N'-bis-formyl-o-tolidine in DMSO-d6 is reported. The cis-isomer predominates in the equilibrium mixture of both compounds as 1D-NOE difference experiments show. Full article
Open AccessArticle Solid State Deprotection of Acetals and Thioacetals Using Benzyltriphenylphosphonium Peroxymonosulfate
Molecules 2002, 7(8), 674-680; doi:10.3390/70800674
Received: 17 January 2002 / Revised: 18 August 2002 / Accepted: 21 August 2002 / Published: 31 August 2002
Cited by 10 | PDF Full-text (68 KB) | HTML Full-text | XML Full-text
Abstract A variety of acetals and thioacetals 2 are deprotected to the corresponding parent carbonyl compounds 3 under solvent-free conditions using benzyltriphenylphosphonium peroxymonosulfate (1) in the presence of aluminum chloride. Full article
Open AccessArticle Synthesis and Biological Activity of 3-(2-Furanyl)-6-Aryl-1,2,4-Triazolo[3,4-b]-1,3,4 –Thiadiazoles
Molecules 2002, 7(8), 681-689; doi:10.3390/70800681
Published: 31 August 2002
Cited by 28 | PDF Full-text (92 KB) | HTML Full-text | XML Full-text
Abstract
3-(2-Furanyl)-4-amino-5-mercapto-1,2,4-triazole (1) was prepared from 2-furoic acid through a multi-step reaction sequence. Compound 1 reacted with aromatic acids in the presence of phosphorus oxychloride to give 3-(2-furanyl)-6-aryl-1,2,4-triazolo[3,4-b]-1,3,4-thiadiazoles (2). The structures of all the newly synthesized compounds have been confirmed by elemental analysis, [...] Read more.
3-(2-Furanyl)-4-amino-5-mercapto-1,2,4-triazole (1) was prepared from 2-furoic acid through a multi-step reaction sequence. Compound 1 reacted with aromatic acids in the presence of phosphorus oxychloride to give 3-(2-furanyl)-6-aryl-1,2,4-triazolo[3,4-b]-1,3,4-thiadiazoles (2). The structures of all the newly synthesized compounds have been confirmed by elemental analysis, IR, 1H-NMR, 13C-NMR and mass spectra. The bioassay indicated most of the title compounds possess significant growth promoting effects on mung bean radicles. Full article

Review

Jump to: Research

Open AccessReview Chemoinformatics and Drug Discovery
Molecules 2002, 7(8), 566-600; doi:10.3390/70800566
Received: 21 June 2002 / Revised: 14 August 2002 / Accepted: 18 August 2002 / Published: 30 August 2002
Cited by 55 | PDF Full-text (275 KB) | HTML Full-text | XML Full-text
Abstract
This article reviews current achievements in the field of chemoinformatics and their impact on modern drug discovery processes. The main data mining approaches used in cheminformatics, such as descriptor computations, structural similarity matrices, and classification algorithms, are outlined. The applications of cheminformatics [...] Read more.
This article reviews current achievements in the field of chemoinformatics and their impact on modern drug discovery processes. The main data mining approaches used in cheminformatics, such as descriptor computations, structural similarity matrices, and classification algorithms, are outlined. The applications of cheminformatics in drug discovery, such as compound selection, virtual library generation, virtual high throughput screening, HTS data mining, and in silico ADMET are discussed. At the conclusion, future directions of chemoinformatics are suggested. Full article

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