Carcinogenic classification of polycyclic aromatic hydrocarbons through theoretical descriptors

Troche, K S; Braga, Scheila F.; Coluci, V. R.; Galvão, Douglas S.

doi:10.1002/qua.20529

Cited by 4 publications

(4 citation statements)

References 30 publications

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“…∆ contains global molecular information (involving the eigenvalues) while η contains local molecular information (LDOS) assumed to reflect the molecular environmental biochemical mechanisms (for details of EIM see refs. [37,36,38,39,35,40,41]).…”

Section: Methodsmentioning

confidence: 99%

“…With only these two descriptors EIM has classified with sucess, as active and inactive, molecules of differente classes of activity including steroid hormones [38,39], integrase inhibitors [35], antibiotics [35], and tumoral [40] and antitumoral compounds [41]. Usually the EIM rules involve critical values assuming the boolean form: IF ∆ > (<)∆ c AND(OR) η > (<)η c , the molecule will be active, otherwise it will be inactive.…”

Section: Methodsmentioning

confidence: 99%

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Structure-Activity Relationship Investigation of Some New Tetracyclines by Electronic Index Methodology

Sato,

Braga,

Santos

et al. 2007

Preprint

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Tetracyclines are an old class of molecules that constitute a broad-spectrum antibiotics. Since the first member of tetracycline family were isolated, the clinical importance of these compounds as therapeutic and prophylactic agents against a wide range of infections has stimulated efforts to define their mode of action as inhibitors of bacterial reproduction. We used three SAR methodologies for the analysis of biological activity of a set of 104 tetracycline compounds. Our calculation were carried out using the semi-empirical Austin Method One (AM1) and Parametric Method 3 (PM3). Electronic Indices Methodology (EIM), Principal Component Analysis (PCA) and Artificial Neural Networks (ANN) were applied to the classification of 14 old and 90 new proposed derivatives of tetracyclines. Our results make evident the importance of EIM descriptors in pattern recognition and also show that the EIM can be effectively used to predict the biological activity of Tetracyclines.

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Section: Methodsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

Structure-Activity Relationship Investigation of Some New Tetracyclines by Electronic Index Methodology

Sato,

Braga,

Santos

et al. 2007

Preprint

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“…Even though these molecules possess a homogeneous structure, their carcinogenic activity (CA) varies widely from highly active to inactive. Immense studies have been contributed to find a relation between the structure of carcinogenic PAHs and their carcinogenic potencies 2–20. The first investigation goes back to 1930s with the pioneer work of Cook et al,21, 22 who tried to correlate the CA with some geometrical features of the molecule.…”

Section: Introductionmentioning

confidence: 99%

Theoretical studies on the carcinogenicity of polycyclic aromatic hydrocarbons

Vijayalakshmi

Suresh

2008

J Comput Chem

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The distinct molecular regions of a set of 28 polycyclic aromatic hydrocarbons (PAHs) showing varying degrees of carcinogenic activity (CA) have been analyzed on the basis of their calculated molecular electrostatic potential (MESP) at B3LYP/6-31+G(d,p) level of theory. The MESP, being a property directly related to electron density, clearly distinguishes the electron dense centers in the molecule into K, L, M, and newly defined N regions. Further, a quantitative structure activity relationship (QSAR) model of carcinogenicity is developed using the volume of MESP lobes at the named regions for a set of 17 carcinogenic molecules with experimentally known CA index. The QSAR equation suggested that all the geometrical regions are significant in determining the carcinogenic property of PAHs. The model clearly showed that K and M regions have activating carcinogenic effect whereas L and N regions have deactivating carcinogenic effect. The CA showed considerable enhancement when any three distinct regions are present in a PAH. On the other hand, all the PAH systems with only one type of region are inactive irrespective of whether the region is activating or deactivating. Similarly, molecules showing the presence of two types of regions are either inactive or weakly active. The essential features of both the "K, L region" and the "bay region" theories of carcinogenesis are well evident in the new QSAR model, as the former theory works on the basis of activating K and deactivating L regions whereas the latter theory is related with the activating M region.

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“…A utilização dessas técnicas fornece resultados rápidos com vasta quantidade de dados, sendo que métodos quimiométricos surgem como indispensáveis para explorar o potencial informativo dos dados obtidos, para expandir suas perspectivas de aplicação, como foi desenvolvido neste trabalho de doutorado. TROCHE et al, 2005;JAPÓN-LUJÁN et al, 2006;CHEN et al, 2008;PETURSDOTTIR et al, 2008; FERRANDINO e GUIDONI, 2010).…”

Section: Técnicas Utilizadas Para Análise De Acysunclassified

Exploração de dados multivariados de fontes e extratos de antocianinas ultilizando análise de componentes princiaipais e método do vizinho mais proximo

Favaro¹,

Rossi²

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A Deus por ter me dado o dom da vida e me colocado no seio de uma família que preza acima de tudo o AMOR, a UNIÃO e o RESPEITO, sentimentos que fizeram de mim o que sou hoje.À minha família, meus pais Paulo e Cecília Favaro, por todos os ensinamentos e valores a mim passados desde criança e aos meus irmãos Myrian e Matheus Favaro que sempre estiveram ao meu lado.À Profª. Drª. Adriana Vitorino Rossi pelo apoio, incentivo, confiança e respeito em todas as etapas deste trabalho e pelos ensinamentos que permitiram meu amadurecimento profissional.Um agradecimento especial à Acácia Adriana Salomão, a técnica e amiga dedicada e atenciosa, pelas diversas contribuições e suporte técnico na realização deste trabalho, além dos momentos de diversão com essa pessoa única e ao meu "irmão japonês" Gustavo Giraldi Shimamoto, por toda amizade e companheirismo, além do apoio na realização de atividades experimentais desenvolvidas para esta Tese.A toda direção, aos professores e funcionários do Instituto de Química e da Faculdade de Tecnologia da UNICAMP, que conviveram comigo durante os semestres os quais participei do Programa de Estágio Docente do grupo A (PED A). Especialmente aos professores doutores que foram meus supervisores durante todos esses semestres, Maria

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Carcinogenic classification of polycyclic aromatic hydrocarbons through theoretical descriptors

Cited by 4 publications

References 30 publications

Structure-Activity Relationship Investigation of Some New Tetracyclines by Electronic Index Methodology

Structure-Activity Relationship Investigation of Some New Tetracyclines by Electronic Index Methodology

Theoretical studies on the carcinogenicity of polycyclic aromatic hydrocarbons

Exploração de dados multivariados de fontes e extratos de antocianinas ultilizando análise de componentes princiaipais e método do vizinho mais proximo

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