Computational modeling and in-vitro/in-silico correlation of phospholipid-based prodrugs for targeted drug delivery in inflammatory bowel disease.

Dahan, Arik; Markovic, Milica; Keinan, Shahar; Kurnikov, Igor; Aponick, Aaron; Zimmermann, Ellen M; Ben-Shabat, Shimon

Dahan, Arik; Markovic, Milica; Keinan, Shahar; Kurnikov, Igor; Aponick, Aaron; Zimmermann, Ellen M; Ben-Shabat, Shimon.

Afiliación

Dahan A; Department of Clinical Pharmacology, School of Pharmacy, Faculty of Health Sciences, Ben-Gurion University of the Negev, 8410501, Beer-Sheva, Israel. arikd@bgu.ac.il.
Markovic M; Department of Clinical Pharmacology, School of Pharmacy, Faculty of Health Sciences, Ben-Gurion University of the Negev, 8410501, Beer-Sheva, Israel.
Keinan S; Cloud Pharmaceuticals Inc., 6 Davis Dr., Research Triangle Park, NC, 27709, USA.
Kurnikov I; Cloud Pharmaceuticals Inc., 6 Davis Dr., Research Triangle Park, NC, 27709, USA.
Aponick A; Department of Chemistry, University of Florida, Gainesville, FL, 32608, USA.
Zimmermann EM; Department of Medicine, Division of Gastroenterology, University of Florida, Gainesville, FL, 32608, USA.
Ben-Shabat S; Department of Clinical Pharmacology, School of Pharmacy, Faculty of Health Sciences, Ben-Gurion University of the Negev, 8410501, Beer-Sheva, Israel.

J Comput Aided Mol Des ; 31(11): 1021-1028, 2017 Nov.

Article en En | MEDLINE | ID: mdl-29101519

Asunto(s)

Antiinflamatorios no Esteroideos/química; Diclofenaco/química; Simulación de Dinámica Molecular; Fosfolípidos/química; Profármacos/química; Antígenos de Plaqueta Humana/química; Sitios de Unión; Simulación por Computador; Sistemas de Liberación de Medicamentos; Liberación de Fármacos; Humanos; Enfermedades Inflamatorias del Intestino/tratamiento farmacológico; Unión Proteica; Conformación Proteica; Termodinámica

Palabras clave

Drug targeting; Inflammatory bowel disease (IBD); Molecular dynamics; Phospholipase A2 (PLA2); Prodrug; Thermodynamic integration; Umbrella sampling/WHAM

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Texto completo: 1 Colección: 01-internacional Banco de datos: MEDLINE Asunto principal: Fosfolípidos / Profármacos / Antiinflamatorios no Esteroideos / Diclofenaco / Simulación de Dinámica Molecular Límite: Humans Idioma: En Revista: J Comput Aided Mol Des Asunto de la revista: BIOLOGIA MOLECULAR / ENGENHARIA BIOMEDICA Año: 2017 Tipo del documento: Article País de afiliación: Israel

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