Molecular topology as a novel approach for drug discovery

Abstract

The results outlined herein can be explained by considering that MT represents a new paradigm in the field of drug design. This means that it is not only an alternative method to the conventional methods, but it is also independent, that is, it represents a pathway to connect directly molecular structure with the experimental properties of the compounds (particularly drugs). Moreover, the process can be realized also in the reverse pathway, that is, designing new molecules from their topological pattern, what opens almost limitless expectations in new drugs development, given that the virtual universe of molecules is much greater than that of the existing ones.

Advances in the molecular modeling and quantitative structure–activity relationship-based design for antihistamines

“…Most notably, QSAR methods based on molecular topology (QSAR-MT) are very effective and efficient, as we have shown in a recent publication [19], because they allow establishing a direct link between the structure and its activity (or property). In this regard, the work of Kumar and Madan [55,67], which demonstrate the role played by certain topochemical indices in the activity of some quinoline derivatives, deserves special mention.…”

“…It is all the more reasonable because the application of this type of methodology enables a dramatic reduction in the use of laboratory animals for in vivo testing as well as a great cost reduction in researching [18]. The growth of technology in computer science, particularly in bioinformatics, has made feasible a rapid and significant development of the in silico approaches [19] which are both efficient and economically profitable.…”

Latest advances in molecular topology applications for drug discovery

“…MT is basically related to the assimilation between molecules and graphs [19]. Defined as a part of mathematical chemistry, it can depict molecular structures through graph theoretical indices [20].…”

A simple electrotopological index for quantitative structure-activity relationship correlation of physical properties with biomolecular activities

“…Based upon a data array which correlates descriptors with biological activities for a given analogue series of drug-like molecules, the minimal descriptor set capable of differentiating between biological activity and inactivity is determined [12][13][14][15][16]. As a corollary to this, it is possible to deduce the bioactive face of the drug molecule, thereby identifying the pharmacophore.…”

“…Of the four classes of descriptor, topological descriptors describe molecular branching and complexity through an exploitation of molecular connectivity [13,17,18]. In chemical graph theory as applied to drug design, a topological index is any of several arithmetically trivial numerical parameters (which are usually graph invariant) of a graph which characterize its topology.…”