Virtual screening and evaluation of heterocyclic 1, 5-benzothiazepines compounds against MAP kinase protein

Hetrocyclic 1, 5-benzothiazepines compounds were synthesized and screened for drug likeness property using Lipinski's rule of five. Among 20 compounds of benzothiazepine three compounds were further evaluated for the conformation based molecular docking studies using lib dock. The crucial amino acids of MAP kinase are MET109, LYS53, TYR35, THR106, ALA51 the binding of compounds with active site amino acid will show specific inhibition with MAP kinase protein. The BTZ-6b, BTZ-16 and BTZ-17 shows the specific binding with active site amino acid residues of TYR35, LYS53 specifically and the other amino acid present in the active shows Vanderwaals interaction with protein with good dock score.