1996
DOI: 10.1103/physrevlett.77.1186
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Theoretical Approach to Identify Carcinogenic Activity of Polycyclic Aromatic Hydrocarbons

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Cited by 58 publications
(94 citation statements)
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“…Here, it is interesting to make some comments on the influence of HOMO-1 on the trypanocidal activity of the quinone compounds studied since HOMO-1 has been also found to be an important variable in previous studies [23][24][25][26]. Figure 4 shows where HOMO-1 has its main contributions (the three cases for the HOMO-1 behavior shown in Fig.…”
Section: Resultsmentioning
confidence: 95%
See 1 more Smart Citation
“…Here, it is interesting to make some comments on the influence of HOMO-1 on the trypanocidal activity of the quinone compounds studied since HOMO-1 has been also found to be an important variable in previous studies [23][24][25][26]. Figure 4 shows where HOMO-1 has its main contributions (the three cases for the HOMO-1 behavior shown in Fig.…”
Section: Resultsmentioning
confidence: 95%
“…The high correlation coefficients (0.90 for PLS and PCR) and low standard error of validation (0.062 for PLS and PCR) obtained confirm the good predictive ability of our PLS and PCR models. Figure 7 shows the chemical structure of the six new quinone compounds (compounds [20][21][22][23][24][25] and Table 3 shows the calculated properties obtained for them. The PLS and PCR prediction results obtained with the six new quinone molecules are presented in Table 4.…”
Section: Resultsmentioning
confidence: 99%
“…The effect of substituents at position 2 in the scaffold ring is much stronger to HOMO-1 than to HOMO. Barone et al [30] pointed out that Gap(HOMO, HOMO-1) was intimately related with carcinogenic activity of poly cyclic aromatic hydrocarbons. There are some other examples where Gap(HOMO, HOMO-1) is closely related with biological activity [31].…”
Section: Qsar Modelingmentioning
confidence: 99%
“…[39] Other studies report on the relationship between carcinogenic activity and geometrical [40] or electronic and topological parameters. [41,42] Related work of Chuchev and BelBruno [43] involves the investigation of monohydroxy derivatives of various polycenes; the study is, however, restricted to the calculation of rotational barriers using B3LYP. The stabilizing mesomeric effect was found to be in agreement with an extension of Clar's rule.…”
Section: Introductionmentioning
confidence: 99%