Virtual screening of flavonoids fromChamaecristagenus: ADME and pharmacokinetic properties, interactions of flavonoid–DNA complex by molecular docking and molecular dynamics

This research aimed to conduct an in silico study of compounds, mainly flavonoids, that are found in several plants, including the species of the Chamaecrista genus. The ADME properties, the drug-likeness score and properties of Lipinski and Veber rules of the molecules were determined using online databases. Based on the predicted properties, four flavonoids, apigenin, fisetin, luteolin and ononin were selected for molecular docking and dynamic simulations to study their interactions with DNA (PDB ID: 1BNA). The molecular docking showed that ononin has a high affinity for B-DNA, exhibiting a ΔG value of -9.3 kcal mol-1, compared with the other flavonoids. The molecular dynamic simulations of the flavonoid-DNA complexes showed that the flavonoids interacted with DNA by hydrogen bonding, hydrophobic interaction and π-stacking. The flavonoid ononin showed the best interaction energy value of -291.3490 kJ mol-1, compared with the other flavonoids.Communicated by Ramaswamy H. Sarma.