Molecular Docking Study of Natural Compounds against Non Receptor Protein Tyrosine Kinases Src

Pushpendra Singh, Felix Bast*

Non-receptor tyrosine kinases Src family plays an important role in signal transduction induced by diverse extracellular stimulus, including cytokine, and growth factors. Overactivity or overexpression of the non-receptor tyrosine kinase Src is involved in the growth, development and progression of various human cancers and their inhibitors are under intensive investigations as novel anti-cancer agents. Therefore, we studied receptor-based molecular docking of src against natural compounds. Each Selected compounds docked with the X-ray crystal structure of Src (PDB; 3EL7). The best-docked compounds have been elected for target by optimal energy value, types of interactions, and conformations. STOCK1N-75795, STOCK1N-80087, STOCK1N-72227, STOCK1N-79428, STOCK1N-72232, STOCK1N-72129, and STOCK1N-72552 compound have a better binding energy as well as binding conformation against src. Foremost, STOCK1N-80087, STOCK1N-72227, and STOCK1N-72232 are their excellent QPlogPo/w, CIQPlogS, QPlog HERG K+ channels, QPPCaco, QPlogBB, QPPMDCK, QPlogKP, QPlogKhsa and percentage of human oral absorption values which satisfy the Lipinski’s Rule of Five. This molecular docking study recapitulates docking free energy, protein ligands interaction profile, pharmacokinetic, and pharmacodynamic parameter of lead molecules, which are tremendously helpful to improve activity of natural compounds against src.