A general model for determination of molecular structures of anti-biofilm compounds through metric-based resolvability

Abstract

Abstract Based on distance measures descriptors can indeed provide useful information about structural aspects of a molecule by providing a unique identification of atoms for a particular molecular graph. A set of vertices that allows the atoms of a graph to be uniquely identified based on their distances to the set is called a resolving set, whereas the smallest such set is called the metric dimension of the graph. In this research work, we discuss the metric dimension of the molecular graph of some of the most influential anti-biofilm agents such as chlorhexidine, colistin, berberine, usnic acid, ellagic acid, curcumin, and epigallocatechin gallate. The obtained results show that metric dimension distinguishes these compounds according to their topological complexity, degree of branching, and structural repetition, and therefore provides a useful distance-based descriptor for molecular characterization and graph-based identification of anti-biofilm agents.