Computational Investigations on Interactions Between DNA and Flavonols

Today, the main task of researchers is to study and develop drugs that are less toxic and have lesser side effects. The principal motive of this research is to study and analyze the interaction between naturally active compounds flavonoids with biomolecule DNA. Since the interaction between DNA and ligand is essential in drug designing, this study will provide a good base for further research and development of less toxic and more efficient drugs for various diseases. The selected compounds for this study are Kaempferide, Kaempferol, Morin, and Rutin. They all fall into the category 'flavonols' of flavonoids. Computational methods are implemented for theoretical drug designing. These are molecular optimization, molecular docking, and molecular dynamics. Computational results are compared with experimental data from previous studies. Molecular docking gives the most preferred orientation of ligands within DNA, and Molecular Dynamics provides the details about the DNA-ligand complex with respect to time. Free energy calculations were also performed by implementing MMPBSA and MMGBSA calculations.