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Displaying article 1-9
p. 566-600
Received: 21 June 2002; in revised form: 14 August 2002 / Accepted: 18 August 2002 / Published: 30 August 2002
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| Download PDF Full-text (275 KB) 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 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.
p. 601-617
Received: 16 May 2002; in revised form: 13 August 2002 / Accepted: 24 August 2002 / Published: 31 August 2002
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| Download PDF Full-text (371 KB) 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.
p. 618-627
Received: 21 June 2002; in revised form: 2 August 2002 / Accepted: 3 August 2003 / Published: 31 August 2002
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| Download PDF Full-text (84 KB) 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 ruthenium, osmium or iridium. All the compounds were characterized by elemental analysis, Ei or FAB (+) MS, 1 H- and 13 C-NMR spectroscopies. Complete assignments of the 1 H spectra were accomplished by using a combination of one- and two-dimensional NMR techniques.
p. 628-640
Received: 16 May 2002; in revised form: 5 August 2002 / Accepted: 5 August 2002 / Published: 31 August 2002
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| Download PDF Full-text (95 KB) 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 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.
p. 641-656
Received: 13 February 2002; in revised form: 8 August 2002 / Accepted: 10 August 2002 / Published: 30 August 2002
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| Download PDF Full-text (164 KB) 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 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.
p. 657-661
Received: 1 July 2002; in revised form: 29 July 2002 / Accepted: 7 August 2002 / Published: 31 August 2002
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| Download PDF Full-text (187 KB) 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 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.
p. 662-673
Received: 19 April 2002; in revised form: 28 July 2002 / Accepted: 13 August 2002 / Published: 31 August 2002
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| Download PDF Full-text (135 KB) Abstract: Full and unambiguous assignment of all 1 H- and 13 C-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-d 6 is reported. The cis -isomer predominates in the equilibrium mixture of both compounds as 1D-NOE difference experiments show.
p. 674-680
Received: 17 January 2002; in revised form: 18 August 2002 / Accepted: 21 August 2002 / Published: 31 August 2002
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| Download PDF Full-text (68 KB) 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.
p. 681-689
Published: 31 August 2002
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| Download PDF Full-text (92 KB) 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, 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.
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