Prolonged Delivery of Ciprofloxacin and Diclofenac Sodium from a Polymeric Fibre Device for the Treatment of Peridontal Disease

Table 5

Calculated energy parameters (kcal/mol) of polymer-plasticizer, polymer-crosslinker, and crosslinked-plasticized polymer assemblies.

Name	ΔEnergies^a
	ΔTotal^b	ΔBond^c	ΔAngle^d	ΔDihedral^e	ΔVdw^f	ΔH-bond^g	ΔElectro^h
Alg-Gly5^i	−66.183	0.264	−1.142	3.125	−15.197	−1.389	−51.837
Alg-Ba^2+10^j	−35.587	0.458	−1.417	6.321	5.654	0.000	−46.602
Alg-Gly5-Ba^k2+10	−38.237	−0.251	−4.621	−13.032	−13.616	−1.391	−5.321

^aΔ𝐸_binding = 𝐸(Host⋅Guest) – 𝐸(Host) – 𝐸(Guest); ^btotal steric energy for an optimized structure; ^cbond stretching contributions; ^dbond angle contributions; ^etorsional contribution; ^fvan der Waals interactions; ^ghydrogen-bond energy function; ^helectrostatic energy; ⁱfive glycerol molecules in conjugation with an alginate chain; ^jten barium ions in conjugation with an alginate chain; ^kfive glycerol molecules and ten barium ions in conjugation with an alginate chain.