Search results for: Anderson Coser Gaudio

Items from 1 to 7 out of 7 results

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QSAR study of inibition by coumarins of IQ induced mutation in S. typhimurium TA98

Andre Kimura Okamoto, Anderson Coser Gaudio, Alberto dos Santos Marques, Yuji Takahata

Journal of Molecular Structure: THEOCHEM > 2005 > 725 > 1-3 > 231-238

Coumarin and its analogs inhibit the mutagenicity of 2-amino-3-methylimidazo[4,5-f] quinoline (IQ) in Salmonella typhimurium TA98. A quantitative structure–activity relationship (QSAR) study revealed that the antimutagenic activity of coumarins is related to the energy gap between levels one and two bellow the highest occupied molecular orbital (HOMO), ε _HOMO-1 –ε _HOMO-2 . The QSAR...

article

Core electron binding energy (CEBE) shifts as descriptors in structure activity relationship (SAR) analysis of cytotoxicities of a series of simple phenols

Maria Cristina Andreazza Costa, Anderson Coser Gaudio, Yuji Takahata

Journal of Molecular Structure: THEOCHEM > 2003 > 664-665 > Complete > 171-174

Core electron binding energy shifts (ΔCEBE's) of carbon atoms calculated with the semi empirical HAM/3 method were shown to serve as a useful descriptor for SAR analysis of cytotoxicities of a series of simple phenols. Using three selected ΔCEBE's of carbon atoms in the phenyl ring of the compounds, the compounds were well separated by a pattern recognition method such as principal component analysis.

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HEPT derivatives as non-nucleoside inhibitors of HIV-1 reverse transcriptase: QSAR studies agree with the crystal structures

Anderson Coser Gaudio, Carlos Alberto Montanari

Journal of Computer-Aided Molecular Design > 2002 > 16 > 4 > 287-295

The interest in the non-nucleoside inhibitors (NNIs) to the reverse transcriptase (RT) as anti-AIDS agents has grown in the last ten years. The compound 1-[(2-hydroxyethoxy)methyl]-6-(phenylthio)thymine (HEPT) is the precursor of the most studied class of NNIs, from which hundreds of derivatives have been synthesized and tested. There are at least twelve QSAR studies about the HEPT derivatives as...

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QSAR and molecular graphics analysis of N ² -phenylguanines as inhibitors of herpes simplex virus thymidine kinases

Anderson Coser Gaudio, W. Graham Richards, Yuji Takahata

Journal of Molecular Graphics and Modelling > 2000 > 18 > 1 > 33-41

A quantitative structure-activity relationship study of N ² -(substituted)-phenylguanines (PHG) as inhibitors of herpes simplex virus thymidine kinase (HSV TK) was performed. The activity of a set of PHG derivatives were analyzed against the thymidine kinase of herpes simplex virus types 1 (HSV1 TK) and 2 (HSV2 TK). Classic and calculated physicochemical parameters were included in the analysis...

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Prediction of the binding mode of N²-phenylguanine derivative inhibitors to herpes simplex virus type 1 thymidine kinase

Anderson Coser Gaudio, Yuji Takahata, William Graham Richards

Journal of Computer-Aided Molecular Design > 1998 > 12 > 1 > 15-25

The probable binding mode of the herpes simplex virus thymidine kinase (HSV1 TK) N²-[substituted]-phenylguanine inhibitors is proposed. A computational experiment was designed to check some qualitative binding parameters and to calculate the interaction binding energies of alternative binding modes of N²-phenylguanines. The known binding modes of the HSV1 TK natural substrate deoxythymidine and one...

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A comparative study of principal component and linear multiple regression analysis in SAR and QSAR applied to 1,4-dihydropyridine calcium channel antagonists (nifedipine analogues)

Maria Cristina Andreazza Costa, Anderson Coser Gaudio, Yuji Takahata

Journal of Molecular Structure: THEOCHEM > 1997 > 394 > 2-3 > 291-300

The method of principal component analysis was shown to be capable of classifying 1,4-dihydropyridine derivatives into high active and low active groups for various different sets of compounds. Mainly quantum chemical parameters were used with this method. The kind of parameters employed by the method were found to be different to those employed by linear multiple regression analysis for identical...

article

Extension of the frontier reactivity indices to groups of atoms and application to quantitative structure-activity relationship studies

José Maria Pires, Wely Brasil Floriano, Anderson Coser Gaudio

Journal of Molecular Structure: THEOCHEM > 1997 > 389 > 1-2 > 159-167

The concept of frontier reactivity index, proposed by Fukui et al. (J. Chem. Phys., 20 (1952) 722), was extended to groups of atoms. The purpose of this procedure is to simulate frontier indices capable of predicting the susceptibility of a chemical group to an external electronic interaction, such as nucleophilic, electrophilic or radical. The group frontier indices can be useful in quantitative...

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Search results for: Anderson Coser Gaudio

QSAR study of inibition by coumarins of IQ induced mutation in S. typhimurium TA98

Core electron binding energy (CEBE) shifts as descriptors in structure activity relationship (SAR) analysis of cytotoxicities of a series of simple phenols

HEPT derivatives as non-nucleoside inhibitors of HIV-1 reverse transcriptase: QSAR studies agree with the crystal structures

QSAR and molecular graphics analysis of N 2 -phenylguanines as inhibitors of herpes simplex virus thymidine kinases

Prediction of the binding mode of N2-phenylguanine derivative inhibitors to herpes simplex virus type 1 thymidine kinase

A comparative study of principal component and linear multiple regression analysis in SAR and QSAR applied to 1,4-dihydropyridine calcium channel antagonists (nifedipine analogues)

Extension of the frontier reactivity indices to groups of atoms and application to quantitative structure-activity relationship studies

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QSAR and molecular graphics analysis of N ² -phenylguanines as inhibitors of herpes simplex virus thymidine kinases

Prediction of the binding mode of N²-phenylguanine derivative inhibitors to herpes simplex virus type 1 thymidine kinase