Chapter 24. Quantitated Structure-Activity Relationships

Cammarata, Arthur

doi:10.1016/s0065-7743(08)60979-3

Cited by 7 publications

(3 citation statements)

References 69 publications

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“…We have calculated -log ATm values for phenylethanolamines as substrates for PNMT from rabbit adrenal. 5 The Km values were calculated by the method of Wilkinson7 from measurements of reaction velocity at 4-7 different substrate concentrations. All enzyme assays were done by a previously described method8 in which the transfer of the labeled methyl group was measured after precipitation of S-[methyl-14C]adenosylmethionine with Reinecke salt.…”

Section: Resultsmentioning

confidence: 99%

Chance correlations in structure-activity studies using multiple regression analysis

Topliss¹,

Costello²

1972

J. Med. Chem.

405

194

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Section: Resultsmentioning

confidence: 99%

Chance correlations in structure-activity studies using multiple regression analysis

Topliss¹,

Costello²

1972

J. Med. Chem.

405

194

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“…There are three major approaches in the study of QSAR: (1) the semiempirical linear free-energy related model proposed by Hansch,1 (2) the empirical mathematical model proposed by Free and Wilson,2 and (3) quantum chemical approaches. 3 In order to make the problem manageable in the linear free-energy approach, it is customary to study a congeneric series of compounds in which a parent molecule is modified by the presence of one or more substituents. Implicit in this approach is the assumption that all members of the series act on the biological system by the same mechanism and only their quantitative potency is modified by the substituents.…”

mentioning

confidence: 99%

Quantitative structure-activity relations for 5-substituted 8-hydroxyquinolines as inhibitors of dental plaque

Warner¹,

Musto²,

Sane³

et al. 1977

J. Med. Chem.

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Fourteen 8-hydroxyquinolines were tested for antiplaque activity by measuring their minimum inhibitory concentrations [MIC (M)] against Streptococcus mutans No. 6715. Linear regression analysis was conducted with the MIC (M) values and hydrophobic (log P), electronic (beta, pKaOH, pKaN), and steric [molar refractivity (MR), molecular weight (mol wt)] parameters. The best correlation (r2 = 0.90) was obtained with MR, log P, and beta. The smaller the steric contribution of the 5-substituent, the more active the compound. The parent 8-hydroxyquinoline was the most active. The negative contribution toward activity by 5-substituents larger than hydrogen can be overcome by the positive contributions of groups that are lipophilic and electron withdrawing; for example, the 5-chloro derivative is as active as the parent 8-hydroxyquinolines.

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“…Experiments have shown 23,24 that a parameter representing the volume of the substituents on each compound, relative to other members of the same series, may often be linearly correlated with the biological response.…”

Section: Discussionmentioning

confidence: 99%

Cytotoxicity and topoisomerase I/II inhibition activity of novel 4-aryl/alkyl-1-(piperidin-4-yl)-carbonylthiosemicarbazides and 4-benzoylthiosemicarbazides

Siwek

Bielawska²,

Maciorkowska³

et al. 2013

Journal of Enzyme Inhibition and Medicinal Chemistry

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A series of eight thiosemicarbazide derivatives was examined for cytotoxicity in breast cancer cell cultures. Among them, 4-benzoylthiosemicarbazides proved to be only slightly less potent than chlorambucil in both MDA-MB-231 and MCF-7 lines. In contrast, 4-aryl/ alkylthiosemicarbazides revealed significantly lower cytotoxicity effect. Subsequently, all titled compounds were tested as potential human topoisomerase I and II (topo I and topo II) inhibitors. Mechanistic studies revealed that tested thiosemicarbazides act as both topoisomerase I and topoisomerase II inhibitors. Among them, the best inhibitory activity was found for 4-benzoylthiosemicarbazides (1 and 2) with IC 50 at 50 mM against topo II.

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Chapter 24. Quantitated Structure-Activity Relationships

Cited by 7 publications

References 69 publications

Chance correlations in structure-activity studies using multiple regression analysis

Chance correlations in structure-activity studies using multiple regression analysis

Quantitative structure-activity relations for 5-substituted 8-hydroxyquinolines as inhibitors of dental plaque

Cytotoxicity and topoisomerase I/II inhibition activity of novel 4-aryl/alkyl-1-(piperidin-4-yl)-carbonylthiosemicarbazides and 4-benzoylthiosemicarbazides

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