Physicochemical parameters involved in the lethal toxicity of N,N-[(dimethylamino)ethyl]-4-substituted benzoate hydrochlorides: a QSAR study

Amaral, AT do; Oliveira, AC; Neidlein, R.; Gallacci, Márcia; Caprara, Loredana de Stauber; Miyazaki, Yuko

doi:10.1016/s0223-5234(97)81680-7

Cited by 21 publications

(50 citation statements)

References 20 publications

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“…classes (1,4,6,7,8,14,17,20,21,22,23) and (3,11,12,13,15,16,18,19,24,25,28) corresponding to Figure 4. However, the results ( Figure 7) should be taken with care, because the former class includes four compounds with the constant <11111> vector (anaesthetics 4, 6, 20 and 23), for which the null standard deviation causes a correlation coefficient of r = 1 with any local anaesthetic, which is an artifact.…”

Section: Calculation Results and Discussionmentioning

confidence: 99%

“…However, the results show that this is not the case so that PL is not general, existing some anomalies; e.g., the variation of D(p) vs. group number in Figure 11 presents lack of coherence between the <i 1 ,i 2 ,i 3 ,i 4 The change of R(p) vs. group number in Figure 12 shows lack of constancy between the Cartesian and PT charts. If steadiness were exact all the points in each period would be either lower or greater than one.…”

Section: Naming This Value D(p)mentioning

confidence: 97%

“…The great majority of the local anaesthetics currently used in medical practice have in common a lipophilic portion (generally an aromatic system), an intermediate aliphatic-C chain and a hydrophilic portion (frequently the substituted amine group). Although the mechanism of action at the molecular level is not fully cleared [2,3], it was considered that the balance between the lipophilic and hydrophilic portions influence significantly the biological activity, modulating its local anaesthetic potency [4,5]. On the other hand, the electronic distribution of the carbonyl group C=O, present in the majority of local anaesthetics, has an important role for the establishment of this activity.…”

Section: Introductionmentioning

confidence: 99%

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Periodic Classification of Local Anaesthetics (Procaine Analogues)

Torrens

Castellano

2006

IJMS

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Algorithms for classification are proposed based on criteria (information entropy and its production). The feasibility of replacing a given anaesthetic by similar ones in the composition of a complex drug is studied. Some local anaesthetics currently in use are classified using characteristic chemical properties of different portions of their molecules. Many classification algorithms are based on information entropy. When applying these procedures to sets of moderate size, an excessive number of results appear compatible with data, and this number suffers a combinatorial explosion. However, after the equipartition conjecture, one has a selection criterion between different variants resulting from classification between hierarchical trees. According to this conjecture, for a given charge or duty, the best configuration of a flowsheet is the one in which the entropy production is most uniformly distributed. Information entropy and principal component analyses agree. The periodic law of anaesthetics has not the rank of the laws of physics: (1) the properties of anaesthetics are not repeated; (2) the order relationships are repeated with exceptions. The proposed statement is: The relationships that any anaesthetic p has with its neighbour p + 1 are approximately repeated for each period.

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Section: Calculation Results and Discussionmentioning

confidence: 99%

Section: Naming This Value D(p)mentioning

confidence: 97%

Section: Introductionmentioning

confidence: 99%

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Periodic Classification of Local Anaesthetics (Procaine Analogues)

Torrens

Castellano

2006

IJMS

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“…Para a compreensão da grandeza e da natureza dos efeitos eletrônicos transmitidos pelos substituintes, deve-se, necessariamente, mencionar o parâmetro eletrônico do substituinte, σ de Hammett (Hammet, 1937;Cherkasov, 2014 (Kubinyi, 1993;Raminelli, 2001 (Hansch & Leo, 1995;Amaral et al, 1997;Pires et al, 2001). (Cammarata, 1971;Kubinyi, 1993;Malvezzi, 2003;Scotti et al, 2016).…”

Section: Parâmetros Eletrônicos Estéricos E Relacionados à Polarizabunclassified

“…Entre os parâmetros frequentemente empregados em modelos de QSAR, para expressar a lipofilicidade (ou hidrofobicidade -já que a diferença entre estes termos é apenas a semântica) de um composto, citam-se, entre outros, os valores da constante hidrofóbica de substituintes de Hansch-Fujita (; retirados da literatura) e do logaritmo do coeficiente de partição n-octanol/água (logP) (Kubinyi, 1993;Amaral et al, 1997;Zou et al, 2016).…”

Section: Parâmetros Hidrofóbicosunclassified