A quantum chemical and statistical study of flavonoid compounds (flavones) with anti-HIV activity

Souza, Jaime; Santos, Regina Helena de Almeida; Ferreira, Márcia M. C.; Molfetta, Fábio Alberto de; Camargo, Ademir J.; Honório, Káthia Maria; Silva, Albérico Borges Ferreira da

doi:10.1016/j.ejmech.2003.06.001

Cited by 22 publications

(15 citation statements)

References 27 publications

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“…Afterwards, the omitted compound was classified according to the classification functions generated. The results obtained were summarized as the cross-validation matrix (with cross-validation error percentage) [48].…”

Section: Discussionmentioning

confidence: 99%

Comparative (Q)SAR analysis of benzodiazepine derivatives with different biological activity

Sobańska

Żydek

Włodno

et al. 2015

European Journal of Medicinal Chemistry

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Section: Discussionmentioning

confidence: 99%

Comparative (Q)SAR analysis of benzodiazepine derivatives with different biological activity

Sobańska

Żydek

Włodno

et al. 2015

European Journal of Medicinal Chemistry

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“…This technique examines the distances between the samples in a data set and represents this information as a two-dimensional plot called dendrogram [30]. It is informative to examine the dendrogram in conjunction with PCA results as they give similar information in different forms.…”

Section: Hierarchical Cluster Analysis (Hca)mentioning

confidence: 99%

Quantum chemical and statistical study of hypocrellin dyes with phototoxicity against tumor cells

Yang

Huang

2007

Dyes and Pigments

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“…In order to provide useful insights for further structural optimization of this class of compounds, in the present work we have employed an useful protocol [23][24][25][26][27][28][29], in which we have performed the calculation of a large amount of electronic, structural and topological descriptors to be employed in a PLS analysis, aiming at the construction of a predictive model of the quantitative structure-activity relationships for the cruzain inhibition presented by the compounds studied here. Model interpretation and analysis of molecular orbitals are discussed in terms of the influence of the molecular orbitals on the design of new antitrypanosomal chemotherapeutic agents.…”

Section: Introductionmentioning

confidence: 99%

Molecular Features for Antitrypanosomal Activity of Thiosemicarbazones Revealed by OPS-PLS QSAR Studies

Lozano¹,

Weber²,

Honório³

et al. 2012

Medicinal Chemistry

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A quantitative structure-activity relationship analysis was employed to explore the relationship between the molecular structure of thiosemicarbazone analogues and the inhibition of the cysteine protease cruzain, a validated target for Chagas' disease treatment. A data set containing 53 thiosemicarbazone derivatives was used to produce a quantitative model for activity prediction of unknown compounds. Several electronic descriptors were obtained through DFT calculations, along with a large amount of Dragon descriptors. The ordered predictor selection (OPS) algorithm was employed to select the most relevant descriptors to perform PLS regressions. With this procedure, significant correlation coefficients (r 2 = 0.85, q 2 = 0.78) were achieved. Furthermore, predicted values for an external test set are in good agreement with the experimental results, indicating the potential of the model for untested compounds. Additional validation tests were carried out, indicating that a robust and reliable model was obtained to be used in the design of new thiosemicarbazones with improved cruzain inhibition potential.

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A quantum chemical and statistical study of flavonoid compounds (flavones) with anti-HIV activity

Cited by 22 publications

References 27 publications

Comparative (Q)SAR analysis of benzodiazepine derivatives with different biological activity

Comparative (Q)SAR analysis of benzodiazepine derivatives with different biological activity

Quantum chemical and statistical study of hypocrellin dyes with phototoxicity against tumor cells

Molecular Features for Antitrypanosomal Activity of Thiosemicarbazones Revealed by OPS-PLS QSAR Studies

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