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The encapsulation efficiency of (10,10) armchair single-walled carbon nanotubes as a nanovector for Ifosfamide anti-cancer drug has been investigated. (10,10) armchair single-walled carbon nanotube was selected because of larger inner volume for encapsulation, distinct inner and outer surfaces for functionalization and penetration possibility into cells or cell nucleus. Moreover, the adverse side effects of Ifosfamide can be reduced by single-walled carbon nanotubes. A complete understanding of the encapsulation process of drug molecules into carbon nanotubes is necessary for drug delivery development. All possible stable conformers of the drug have been investigated through geometry optimizations at the B3LYP/6-31G**level of theory by using the Gaussian 09 suite of programs and then encapsulation of the most stable conformer has been studied. Results show that the Ifosfamide drug molecule can be encapsulated into the internal cavity of armchair single-walled carbon nanotube. The corresponding adsorption energy is -3.87 eV. Furthermore, the effects of encapsulation on the electronic properties of the carbon nanotube such as equilibrium distances, HOMO-LUMO energy gap and DFT based descriptors have been also probed. Quantum mechanical calculations of encapsulation verify that a single-walled carbon nanotube could adsorb an Ifosfamide molecule spontaneously via the chemisorption process.
This article was published in the following journal.
Name: Computers in biology and medicine
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A subclass of enzymes which includes all dehydrogenases acting on carbon-carbon bonds. This enzyme group includes all the enzymes that introduce double bonds into substrates by direct dehydrogenation of carbon-carbon single bonds.
Unsaturated derivatives of the ESTRANES with methyl groups at carbon-13, with no carbon at carbon-10, and with no more than one carbon at carbon-17. They must contain one or more double bonds.
A subclass of transferases that transfer chemical groups containing a single carbon. These include the METHYLTRANSFERASES, the HYDROXYMETHYL AND FORMYL TRANSFERASES, the CARBOXYL AND CARBAMOYL TRANSFERASES, and the AMIDINOTRANSFERASES. EC 2.1.
A sulfhydryl compound used to prevent urothelial toxicity by inactivating metabolites from ANTINEOPLASTIC AGENTS, such as IFOSFAMIDE or CYCLOPHOSPHAMIDE.
Enzymes that catalyze the joining of two molecules by the formation of a carbon-carbon bond. These are the carboxylating enzymes and are mostly biotinyl-proteins. EC 6.4.
Bladder Cancer Brain Cancer Breast Cancer Cancer Cervical Cancer Colorectal Head & Neck Cancers Hodgkin Lymphoma Leukemia Lung Cancer Melanoma Myeloma Ovarian Cancer Pancreatic Cancer ...
Clinical Approvals Clinical Trials Drug Approvals Drug Delivery Drug Discovery Generics Drugs Prescription Drugs In the fields of medicine, biotechnology and pharmacology, drug discovery is the process by which drugs are dis...
Cancer is not just one disease but many diseases. There are more than 100 different types of cancer. Most cancers are named for the organ or type of cell in which they start - for example, cancer that begins in the colon is called colon cancer; cancer th...