Acefylline Derivatives as a New Class of Anticancer Agents: Synthesis, Molecular Docking, and Anticancer, Hemolytic, and Thrombolytic Activities of Acefylline-Triazole Hybrids

Table 2

The docking parameters of 2 and 9e using the STAT3 hotspot.

Compound	Binding energy ΔG (kcal/mol)	Interacting residues	Interaction type
2	−5.32	ASP311, GLU72, TYR306, LYS352, GLN123, and ASN73	H-bond, π-anion, π-cation, π-alkyl, and π-σ
9e	−7.9	ASP308, TYR122, ASP311, ARG126, LYS352, GLU72, TRY306, and LYS351	H-bond, π-anion, π-cation, and π-alkyl