Ab initio study on the noncovalent adsorption of camptothecin anticancer drug onto graphene, defect modified graphene and graphene oxide

Journal of Computer-Aided Molecular Design

Volumn 27, Issue 9, 2013, Pages 807-821

  Saikia, Nabanita ^a   Deka, Ramesh C ^a  

^a TEZPUR UNIVERSITY   (India)

Author keywords

Camptothecin; DFT; Drug delivery; Graphene; Molecular docking; Reactivity descriptors

Indexed keywords

ADSORPTION; BODY FLUIDS; CALCULATIONS; CHEMICAL BONDS; CONTROLLED DRUG DELIVERY; ELECTRONIC PROPERTIES; GRAPHENE; III-V SEMICONDUCTORS; IONS; NANOSHEETS; NANOSTRUCTURED MATERIALS; TARGETED DRUG DELIVERY; VAN DER WAALS FORCES;

BASAL PLANES; BASAL-PLANES; CAMPTOTHECINS; DENSITY-FUNCTIONAL-THEORY; FUNCTIONALIZATIONS; GRAPHENE OXIDES; MOLECULAR DOCKING; NONCOVALENT; REACTIVITY DESCRIPTOR; Π-Π- STACKING;

DENSITY FUNCTIONAL THEORY;

ANTINEOPLASTIC AGENT; BORON; BORON NITRIDE NANOSHEET; CAMPTOTHECIN; DNA BASE; GRAPHENE; GRAPHENE OXIDE; NANOMATERIAL; PROTEIN; PROTEIN TOP1; UNCLASSIFIED DRUG;

AB INITIO CALCULATION; ARTICLE; BASE PAIRING; CHEMICAL INTERACTION; CHEMICAL MODIFICATION; CHEMICAL REACTION; CHEMICAL STRUCTURE; CRYSTAL STRUCTURE; DENSITY FUNCTIONAL THEORY; DISPERSION; DRUG ADSORPTION; DRUG DELIVERY SYSTEM; DRUG DISTRIBUTION; DRUG PROTEIN BINDING; ELECTRONICS; ENERGY TRANSFER; HYDROGEN BOND; MATERIAL STATE; MATHEMATICAL COMPUTING; MOLECULAR DOCKING; MOLECULAR MECHANICS; PHYSICAL CHEMISTRY; PRIORITY JOURNAL; PROTEIN BINDING; SURFACE PROPERTY; THEORETICAL MODEL; THERMODYNAMICS;

ADSORPTION; CAMPTOTHECIN; COMPUTER SIMULATION; DNA; DNA TOPOISOMERASES, TYPE I; GRAPHITE; HUMANS; HYDROGEN BONDING; MODELS, CHEMICAL; NANOSTRUCTURES; PROTEIN CONFORMATION; SURFACE PROPERTIES; THERMODYNAMICS; TOPOISOMERASE I INHIBITORS;

EID: 84887043430     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-013-9681-3     Document Type: Article

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