Table 1.
Virtual screening of 29 compounds from traditional Chinese medicine against DNA Topoisomerase.
Table 2.
Binding free energy filtering of 22 compounds by MM/PB(GB)SA method.
Fig 1.
Molecular docking study of DNA topoisomerase I with top four active compounds from Traditional Chinese Medicine.
Here, a) indicates the surface view, cartoon shape, and 2D view of CID- 65752 and DNA topoisomerase I; b) indicates the interaction of CID-5271805 and DNA topoisomerase I; c) represents three different view of CID- 9817839 and DNA topoisomerase I; d) represents three different view of CID- 51106 and DNA topoisomerase I.
Table 3.
The binding interactions of the top 4 compounds where hydrogen bond, Alkyl bond, and Pi-Alkyl interactions were observed.
Table 4.
Absorption, distribution, metabolism, excretion and toxicity of the selected compounds.
Fig 2.
The molecular dynamics simulations study of the DNA topoisomerase I.
a) the root mean square deviations, b) solvent accessible surface area, c) hydrogen bond, d) radius of gyrations, e) the root mean square fluctuations of the complexes.
Fig 3.
The binding free energy from YASARA MM-PBSA where the positive energy indicates more favorable binding.
The CID-65752 had better binding than other complex.