Interaction of sulfasalazine with outer surface of boron-nitride nanotube as a drug carrier in aqueous solution: insights from quantum mechanics and Monte Carlo simulation

Table 9 Energy details for initial and final structures of considered SSZ-BNNT systems through MD simulation (in kcal mol¹)

Energy (kcal mol⁻¹)	ΔE = E (Final configuration)-E (Initial configuration)
Energy (kcal mol⁻¹)	SSZ (keto)–BNNT-via carbonyl-ver1	SSZ (keto)–BNNT-via carbonyl-ver2	SSZ (keto)–BNNT-via sulfonamide	SSZ (keto)–BNNT-via pyridine
Total energy	− 1527.21	− 1522.57	− 1709.82	− 1538.69
potential energy	− 1539.9	− 1531.43	− 1701.12	− 1545.61
Bond	− 2.74	− 4.14	− 73.05	− 8.24
Angle	− 81.86	− 5.75	− 184.27	− 9.24
Torsion	− 9.91	− 1.04	− 17.75	− 6.68

ISSN: 2661-801X