Composite Polylactic-Methacrylic Acid Copolymer Nanoparticles for the Delivery of Methotrexate

Table 6

Computed energy parameters (kcal/mol) of the complexes involving PLA, MAA, and MTX.

Structure	Energy (kcal/mol)
	Total	ΔEbinding^a	vdW^b	ΔEvdw^c	H-bond
PLA	1.713	—	−8.776	—	−0.006
MAA	62.382	—	16.840	—	−0.010
MTX	9.457	—	4.845	—	0
PLA-MTX	5.978	−5.192	−10.885	−6.954	−0.009
MAA-MTX	58.086	−13.753	7.197	−14.488	−0.456

^aΔE_binding = E_(Host.Guest)− E_(Host)− E_(Guest).
^bvan der Waals contribution.
^cΔE_vdw = Vdw_(Host.Guest)− VdW_(Host)− VdW_(Guest).