Docking Studies of Anti-Cancer Compounds

Docking experiments for all of the scaffolds were carried out in order to comprehend the potential interaction process of the synthesized anti-cancer compounds on the HepG2 cancer cell line. The website https://www.rcsb.org was used for drawing the structures of PI3Kalpha, Akt, c-kit tyrosine kinase, human Aurora B kinase, and STAT3 from the RCSB Protein Data Bank under the PDB IDs of 4FA6, 2X39, 1T46, 4AF3, and 6NJS, respectively [36 (link),37 (link),38 (link),39 (link),47 (link)]. ChemDraw 20.1.1 was used to create and reduce the 3D SDF structures of all of the compounds, which were then transferred to MarvinSketch. Prior to docking, the target proteins’ frameworks were evaluated, and errors in amino acid structures were rectified using Molegro Virtual Docker software [48 (link)]. The grid boxs’ centers were chosen to be the co-crystallized ligands of proteins. They re-docked in order to validate the in silico process. Molegro Virtual Docker was applied to dock active chemicals 10 times to the target proteins’ receptors. The sequences with the lowest interaction affinity and excellent connections with the targets were separated for further detailed analysis. The molecular bindings between the target and new derivatives were visualized in 2D using Discovery Studio Visualizer Software 2021.