• Unitary Symmetry of Combinatorial Molecules and Mixtures. Part 1: The New Pharmacology as a Valuable Tool in Drug Discovery

    Vladimir Komarov

    Department of Chemistry, St Petersburg State University, St Petersburg, Russia.


    Atoms and molecules are the classical discrete combinatorial objects. Thus combinatorial operation can be applied to the objects in their steady (equilibrium) state, and when the reagents considered in successive stationary states at each time point during the entire reaction.

    Thus combinatorial operations imply a stationary version combinable initial set of elements – both in the presence of an immutable “core”, and so in its absence.

    Combinatorial operation in kinetic variant are sequential combination of reagents parts which are practically in the same condition of the different initial objects (without considering the critical temperature and pressure).

    Sets of molecules and radicals, appears as a result of combinations of ligands will be called combinatorial molecules. In these cases, the discreteness is given by discrete nature of the ligands.

    But discrete objects can be created artificially, representing different pure substances in the form of the set of identical fractions. By mixing such substances in various proportions can be obtained the combinatorial mixture of substances.

    The main feature of combinatorial objects is their natural alignment in cross-homologous series. This property of the combinatorial objects allows to obtain self-consistent, most reliable values of the physical (chemical, biological, …) parameter.

    The main feature of chemical entities is the existence of the interactions’ hierarchy between nuclei and electrons. between the internal and the valence electrons, between the electron cloud of constant core and the electron cloud of the variable ligand.

    These two features allow us to hope that we can choose the ratios of combinatorial objects, in which the strong interactions are fully compensated and for weak interactions these ratios for certain homologies are the invariants of Unitary Symmetry of combinatorial molecules and mixtures [1,2,3]. Thus for a selected class of combinatorial molecules (or mixtures of) these invariants are a system of equations.

    And these ratios were found.

    The main feature of these invariants is the possibility to calculate the value of a physical parameter for the entire set of combinatorial objects only on a small number of experimental data, i.e. predict.

    And by this property combinatorial analysis on the basis of a unitary symmetry of chemical entities differs by high throughput research [4].

    The features of combinatorial objects discussed in this article as an annex to the main pharmacological Task, which consists in the selection of unchangeable as the “core”, and in the selection of ligands. In practice, this problem consists of several subtasks [5]. Once researchers identify promising compound for development, they analyze and conduct experiments in order to collect information on:

    • How it is absorbed, distributed, metabolized, and excreted
    • Its potential benefits and mechanisms of action
    • The best dosage
    • The best way to give the drug (such as by mouth or injection)
    • Side effects (often referred to as toxicity)
    • How it affects different groups of people (such as by gender, race, or ethnicity) differently
    • How it interacts with other drugs and treatments
    • Its effectiveness as compared with similar drugs

    And almost on each of these stages the Unitary symmetry of the combinatorial chemical entities can increase the efficiency of solving the problems listed above.

    Pages: 130 – 149 | Full PDF Paper