Study on the inclusion behavior of p-sulfonatocalix[6]arene with propranolol by spectrofluorometry

► We study the inclusion interaction of p-sulfonated calix[6]arene with propranolol. ► The inclusion constant is obtained by the nonlinear curve fitting method. ► Effects of pH, temperature, the ionic strength and concentration of the host are investigated. ► 1H NMR testified that aliphatic chain of PPL partially enters into the cavity of SCX6. ► The result obtained by molecular dynamics calculations is in agreement with 1H NMR.