NDLI: Labelling Herceptin with a novel oxaliplatin derivative: a computational approach towards the selective drug delivery

Content Provider	Springer Nature Link
Author	Cerón Carrasco, José P. Cerezo, Javier Requena, Alberto Zuñiga, José Contreras García, Julia Chavan, Sonali Manrubia Cobo, Miguel Pérez Sánchez, Horacio
Copyright Year	2014
Abstract	The clinical use of platinum(II)-based drugs has serious side effects due to the non-specific reactions with both malignant and normal cells. To circumvent such major drawback, novel metallodrugs might be combined with suitable carrier molecules, as antibodies, to ensure selective attacks on tumours while sparing healthy tissues. In this contribution, we investigate the stability of a novel oxaliplatin derivate drug embedded in Herceptin (trastuzumab), an antibody which is able to recognise breast cancer cells, by using a wide panel of theoretical tools: docking, molecular dynamics and quantum calculations. Our calculations reveal the binding mechanism: the drug initially interacts non-covalently with the Pro40A and Asp167A residues, and the nitrogen of His171B subsequently replaces one of the water molecules coordinated to the platinum center, where the latter step reversibly fixes the drug into the antibody. These data might be used to further rationalise the synthesis of improved drugs beyond classical platinum(II) derivatives by improving the ligand-protein coupling mode. Graphical Abstract A wide panel of theoretical tools is used to determine the chemical interactions stablished between a novel platinum(II)-based drug when linked to the Herceptin antibody.
Starting Page	1
Ending Page	8
Page Count	8
File Format	PDF
ISSN	16102940
Journal	Journal of Molecular Modeling
Volume Number	20
Issue Number	9
e-ISSN	09485023
Language	English
Publisher	Springer Berlin Heidelberg
Publisher Date	2014-08-23
Publisher Place	Berlin, Heidelberg
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Platinum-based drugs Carrier molecules Binding pocket Docking Molecular dynamics Quantum mechanics Computer Applications in Chemistry Molecular Medicine Computer Application in Life Sciences Characterization and Evaluation of Materials Theoretical and Computational Chemistry
Content Type	Text
Resource Type	Article
Subject	Organic Chemistry Physical and Theoretical Chemistry Computational Theory and Mathematics Catalysis Inorganic Chemistry Computer Science Applications

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