Correlation of Pharmacological Properties of a Group of β-Blocker Agents by Molecular Topology

Abstract

The molecular connectivity method has been applied to the study of pharmacological properties, among which are found the angor treatment dose, alpha-distribution half-life and intravenous LD50 in mouse, of a group of beta-blocker agents, verifying its application in the prediction of theoretic values for said pharmacological properties. To do this, the obtained multiple regression functions of the corresponding connectivity indices were used in relation with the experimental values of the properties, which are accompanied by the statistical parameters used in their selection criteria, as well as the corresponding random and cross-validation studies of said functions, which corroborate the good correlation of the selected equations.

The Interrelation of Physicochemical Parameters and Topological Descriptors for a Series of β-Blocking Agents

“…[46][47] The descriminating power of the eccentric adjacency index was found to be rather encouraging. 31 The relationship between the physicochemical parameters and topological descriptors described in this paper and pharmacological properties 21,22 of the compounds studied are investigated. The equation for the angor treatment dose, ATD (mg day -1 ), 22…”

“…Quantitative structure/property relationships (QSPR) and quantitative structure/activity relationships (QSAR), based on topological indices, are widely used in pharmaceutical research . The connectivity index, developed by Kier and co-workers, − has been employed in many structure/activity studies. − A differential molecular connectivity index and a shape index have also been developed. , The Wiener Index, , derived from the Distance Matrix, is also a useful topological descriptor in carrying out such studies. A comparative study of several such descriptors for vertex- and edge-weighted molecular graphs was successful in a QSAR study involving 47 nitrobenzenes .…”

“…15 The connectivity index, developed by Kier and co-workers, [16][17][18] has been employed in many structure/ activity studies. [19][20][21][22][23][24] A differential molecular connectivity index and a shape index have also been developed. 25,26 The Wiener Index, 27,28 derived from the Distance Matrix, 28 is also a useful topological descriptor in carrying out such studies.…”

Artificial Neural Network Applied to Prediction of Fluorquinolone Antibacterial Activity by Topological Methods

“…A large number of quantitative structure−activity relationship (QSAR) studies have been reported in recent literature that use theoretical molecular descriptors in predicting the physicochemical, pharmacological, and toxicological properties of molecules. − The important common feature of all those descriptors is the independence of their numerical values on renumbering atoms in a chemical structure. To perform quantitative “structure−activity” and “structure−property” (QSPR) studies correctly, chemists have had to design a variety of molecular graph invariants. − Therefore, it becomes necessary to develop QSARs based on nonempirical parameters which can predict the biological properties for a homogeneous collection of chemicals so that such models are generally applicable.…”

New Hypolipaemic Agents Designed by Molecular Topology: Pharmacological Studies of 2,6-Di-tert-butyl-4-methylpyridine and 2,6-Di-tert-butylpyridine

“…With the topological approach, the molecular structure is represented by a series of numbers, called indices ( m w t ), that contain information on the number and type of connections between the atoms that make up the molecule. These indices are calculated from the hydrogen-suppressed graphs of the molecule being studied, and they subsequently regress with respect to the experimental values of the physical, chemical [2] or biological [3] properties in order to obtain the connectivity functions [4]. These functions are normally used in prediction studies.…”