title: Molecular dynamics simulation of palmitate ester self-assembly with diclofenac.
abstract: Palm oil-based esters (POEs) are unsaturated and non-ionic esters with a great potential to act as chemical penetration enhancers and drug carriers for transdermal drug nano-delivery. A ratio of palmitate ester and nonionic Tween80 with and without diclofenac acid was chosen from an experimentally determined phase diagram. Molecular dynamics simulations were performed for selected compositions over a period of 15 ns. Both micelles showed a prolate-like shape, while adding the drug produced a more compact micellar structure. Our results proposed that the drug could behave as a co-surfactant in our simulated model.
authors.affiliation: Department of Chemistry, Faculty of Science, UPM Serdang, Universiti Putra Malaysia, Selangor 43400, Malaysia.
authors.forename: Roghayeh
authors.initials: R
authors.lastname: Abedi Karjiban
authors.affiliation: Department of Chemistry, Faculty of Science, UPM Serdang, Universiti Putra Malaysia, Selangor 43400, Malaysia.|Laboratory of Molecular Biomedicine, Institute of Bioscience, UPM Serdang, Universiti Putra Malaysia, Selangor 43400, Malaysia.
authors.forename: Mahiran
authors.initials: M
authors.lastname: Basri
authors.affiliation: Department of Chemistry, Faculty of Science, UPM Serdang, Universiti Putra Malaysia, Selangor 43400, Malaysia.|Structural Biology Research Center, Malaysia Genome Institute, UKM Bangi, Selangor 43600, Malaysia.
authors.forename: Mohd Basyaruddin
authors.initials: MB
authors.lastname: Abdul Rahman
authors.affiliation: Laboratory of Molecular Biomedicine, Institute of Bioscience, UPM Serdang, Universiti Putra Malaysia, Selangor 43400, Malaysia.
authors.forename: Abu Bakar
authors.initials: AB
authors.lastname: Salleh
mesh_terms: D004008:Diclofenac / Q000737:chemistry*; D004337:Drug Carriers; D004952:Esters / Q000737:chemistry*; D008823:Micelles; D056004:Molecular Dynamics Simulation; D015394:Molecular Structure; D010168:Palmitates / Q000737:chemistry*; D011136:Polysorbates / Q000737:chemistry; D013499:Surface Properties; D013501:Surface-Active Agents / Q000737:chemistry*
chemical_list: D004337:Drug Carriers; D004952:Esters; D008823:Micelles; D010168:Palmitates; D011136:Polysorbates; D013501:Surface-Active Agents; D004008:Diclofenac