Structural Insight and Quantum Chemical Approach toward some Natural Anthraquinones as Chemotherapeutic Agents

doi: 10.29252/dasj-010104

Abstract

A set of natural anthraquinones (AQs) were subjected to combined structure-based/quantum mechanical modeling studies versus cancer relevant biochemical targets with the aim of proposing favorable binding mode/affinities. Candidate chemotherapeutic targets were formerly known to be inhibited by AQs. To explain more; top-ranked docked conformations of AQ molecules were subjected to amino acid decomposition analysis (Analysis of intermolecular binding energy components) and subsequent structure binding relationship studies within various AQ-target complexes. Amino acid decomposition analysis was performed by functional B3LYP in association with split valence basis set using polarization functions (Def2-SVP). Some AQ structures exhibited interaction energies comparable to or stronger than crystallographic agents that were previously demonstrated to inhibit such targets. To our best knowledge, no systematic studies have been dedicated to the amino acid decomposition analysis of natural AQs within cancer relevant targets and results of this study might extend the scope of such privileged structures in designing new AQ-based pharmacophores as potential anti-tumor compounds.