Effect of functionalization on the adsorption performance of carbon nanotube as a drug delivery system for imatinib: molecular simulation study

Table 6 MC simulation results (energies are in kcal/mol)

Structure	N_H2O	E(H2O-solute)	E(total)	Van der Waals contribution in E(H₂O- solute)	Electrostatic contribution in E(H₂O- solute)
D(drug)	4049	− 2.72	− 11.47	− 0.085	− 2.633
CNT	4009	− 9.83	− 9.75	− 0.43	− 0.635
CNT-OH	4010	− 15.14	− 18.76	− 0.37	− 14.78
CNT-COOH	4006	− 14.51	− 18.32	− 0.38	− 14.13
CNT-D	3992	− 10.08	− 15.46	− 0.38	− 9.69
CNT-OH-D(CO)	3978	− 15.33	− 19.04	− 0.37	− 14.96
CNT-COOH-D(CO)	9380	− 14.96	− 18.85	− 0.41	− 14.55
CNT-OH-D(PY)	3993	− 8.07	− 14.18	− 0.37	− 7.69
CNT-COOH-D(PY)	3973	− 7.63	− 13.94	− 0.41	− 7.22

ISSN: 2661-801X