Dependence of anesthetic and antiaggregational activities on structure for arylamides of diethylaminoacetic acid

Pantsurkin, V. I.; Gornova, N. A.; Syropyatov, B. Ya.; Shklyaev, V. S.; Malkova, T. L.; Vakhrina, N. I.

doi:10.1007/bf02219208

Pharm Chem J

1994

DOI: 10.1007/bf02219208

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Dependence of anesthetic and antiaggregational activities on structure for arylamides of diethylaminoacetic acid

V. I. Pantsurkin

N. A. Gornova

B. Ya. Syropyatov

et al.

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1997

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“…In addition, according to classical concepts, the energy of dispersion interactions is closely related to the molecular refraction, molecular volume, and lipophilicity, which has been previously established. 12 The molecular refraction can evidently be used as a characteristic of the sorption ability only when isotropism of the dispersion interaction field is assumed. This field determines the propensity of molecules for, e.g., solvation, association, micelle formation, etc.…”

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confidence: 99%

A new method for predicting conduction anesthesia

1997

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A new method for predicting conduction anesthesia has been suggested. The method is based on calculation of the P matrix probabilities of interatomic contacts for each molecule of the compounds considered. The P matrix enables one to evaluate the main tendencies of atoms and atomic groups to interact in biochemical sorption on the ne~e fiber ~urface. The minimum effective concentrations calculated for 25 compounds are in good agreement with the experimental data. The correlation coefficient between the experimental and calculated values is 0.98 when the standard deviation is 0.1 mmol L -I.Key words: conduction anesthesia, computer prediction; intermolecular interactions; molecular volume.The search for relationships between the molecular structure and properties of compounds is the most important component of theoretical studies of various effects, including the biological activity. The relationships between several parameters of the molecular structure and various types of biological activity have been studied in recent years. The whole rich series of methods of regression and polynomial description, sample recognition, etc. is used to establish the "structure--biological activity" interrelation. 1-4 The determining contribution in this direction was made by the works of Academician N. S. Zefirov and his coworkers. 5-8The characteristic feature of the known mathematical methods /'or the processing of information based on fundamental statements of mathematical statistics is the /'act that the resulting regularities are not assumed, as a rule, to be physically interpreted. This does not allow one to establish the mechanisms of the processes and decreases the prognostication value of the models obtained. Therefore, mathematical methods that allow some physical interpretation of the results obtained should be developed along with traditional approaches.In this work, we attempted to develop a mathematical model based on certain physical concepts of the object under study. The conduction anesthesia activity, which has been described in detail in previous works, 9,1~ is considered as the biological activity. The anesthesia action is known to be related to adsorption of the specimen molecules on the nerve fiber surface, due to which the propagation of the pulse caused by the surface depolarization is blocked. A certain concentration of the anesthetic in the intertissue liquid is required for complete blocking of the nerve impulse. This concentration is a quantitative criterion of the activity of the specimen and is named the minimum effective concentration (MEC). The study of conduction anesthesia makes it possible to analyze directly the pharmacokinetic stage (i.e., interaction of the anesthetic molecules with the nerve fiber) without the difficult problems of transporting the specimen to the action site, because a solution of the anesthetic is applied directly onto the tissue. Therefore, the problem of modeling the "structure--property" relation can include the question on the direct correlation between the MEC value ...

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A new method for predicting conduction anesthesia

1997

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Dependence of anesthetic and antiaggregational activities on structure for arylamides of diethylaminoacetic acid

Cited by 1 publication

References 4 publications

A new method for predicting conduction anesthesia

A new method for predicting conduction anesthesia

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