Molecular docking and in silico ADME prediction of Ticagrelor as an antagonist of the P2Y12 receptor

The purpose of the present research work is prediction of electronic and physico-chemical properties of the novel medicinal compound Ticagrelor (AZD6140) using density functional theory (DFT) method. Firstly, its molecular structure was optimized at B3LYP/6-311++G(d,p) basis set of theory at room temperature. The global reactivity indices used to study the reactivity and stability of the title molecule. These indices showed it is a more stable molecule and has low reactivity. On the other hand, the molecular electrostatic potential (MEP) graph indicates the hetero-atoms (N, F, S and O) of the molecule can interact with residues of the receptor. The molecular docking analysis data indicates the P2Y12 residues containing Lys 232, Lys 125, Thr 126, Glu 215, Arg 231, Ile 212, Asn 235, Thr 127, Lys 233, Arg 128, Tyr 123 and Lys 237 are the main amino acids which participate in the ligand-receptor complex formation. Evaluation of intramolecular bonds shows that the steric interactions play the main role in the ligand-receptor complex formation.