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首页> Journal of computer-aided molecular design> Computational modeling and in-vitro/in-silico correlation of phospholipid-based prodrugs for targeted drug delivery in inflammatory bowel disease.

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

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作者： Arik,Dahan ^[1] ; Milica,Markovic ^[2] ; Shahar,Keinan ^[3] ; Igor,Kurnikov ^[3] ; Aaron,Aponick ^[4] ; Ellen M,Zimmermann ^[5] ; Shimon,Ben-Shabat ^[2]

作者单位： 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. ^[1] Department of Clinical Pharmacology, School of Pharmacy, Faculty of Health Sciences, Ben-Gurion University of the Negev, 8410501, Beer-Sheva, Israel. ^[2] Cloud Pharmaceuticals Inc., 6 Davis Dr., Research Triangle Park, NC, 27709, USA. ^[3] Department of Chemistry, University of Florida, Gainesville, FL, 32608, USA. ^[4] Department of Medicine, Division of Gastroenterology, University of Florida, Gainesville, FL, 32608, USA. ^[5]

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

主题词消炎药, 非甾类(Anti-Inflammatory Agents, Non-Steroidal);抗原, 人血小板(Antigens, Human Platelet);结合部位(Binding Sites);计算机模拟(Computer Simulation);二氯酚酸(Diclofenac);药物释放系统(Drug Delivery Systems);人类(Humans);炎性肠疾病(Inflammatory Bowel Diseases);分子动力学模拟(Molecular Dynamics Simulation);磷脂类(Phospholipids);药物前体(Prodrugs);蛋白质结合(Protein Binding);蛋白质构象(Protein Conformation);热力学(Thermodynamics)

DOI 10.1007/s10822-017-0079-5

PMID 29101519

发布时间 2018-11-13

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Journal of computer-aided molecular design

Journal of computer-aided molecular design

2017年31卷11期

1021-1028页

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Journal of computer-aided molecular design

2017年31卷11期

1021-1028页

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