دورية أكاديمية
Molecular modelling and dynamics simulations of single-wall carbon nanotube as a drug carrier: New insights into the drug-loading process.
| العنوان: | Molecular modelling and dynamics simulations of single-wall carbon nanotube as a drug carrier: New insights into the drug-loading process. |
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| المؤلفون: | von Ranke NL; Laboratory of Molecular Modeling and QSAR (ModMolQSAR), Faculty of Pharmacy, Federal University of Rio de Janeiro, Rio de Janeiro, Brazil. Electronic address: nataliavonranke@outlook.com., Castro HC; Laboratory of Antibiotics, Biochemistry, Education and Molecular Modeling (LABiEMol), Biology Institute, Federal Fluminense University, Niteroi, Brazil., Rodrigues CR; Laboratory of Molecular Modeling and QSAR (ModMolQSAR), Faculty of Pharmacy, Federal University of Rio de Janeiro, Rio de Janeiro, Brazil. Electronic address: rangel@pharma.ufrj.br. |
| المصدر: | Journal of molecular graphics & modelling [J Mol Graph Model] 2022 Jun; Vol. 113, pp. 108145. Date of Electronic Publication: 2022 Feb 10. |
| نوع المنشور: | Journal Article; Research Support, Non-U.S. Gov't |
| اللغة: | English |
| بيانات الدورية: | Publisher: Elsevier Science, Inc Country of Publication: United States NLM ID: 9716237 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1873-4243 (Electronic) Linking ISSN: 10933263 NLM ISO Abbreviation: J Mol Graph Model Subsets: MEDLINE |
| أسماء مطبوعة: | Original Publication: New York, NY : Elsevier Science, Inc., c1997- |
| مواضيع طبية MeSH: | Nanotubes, Carbon*/chemistry, Doxorubicin/chemistry ; Doxorubicin/pharmacology ; Drug Carriers/chemistry ; Molecular Dynamics Simulation ; Tissue Distribution |
| مستخلص: | Cancer remains among the world's top devastating diseases, with millions of lives been affected each year. Conventional anticancer therapies are often far from ideal due to non-selective biodistribution. Therefore, the carbon nanotube (CNT) has been developed as a drug carrier for targeting specific cancer cells. In this work, we applied computer modeling approaches to investigate the interactions of single-wall carbon nanotube (SWCNT) with three different anticancer drugs: doxorubicin (DOX), Bendamustine (BEN), and Carmustine (CAR). Here we find physicochemical characteristics from the ligands that can contribute to a higher affinity towards the CNT, such as the presence of halogen substituents and the positively charged cation. On the other hand, the presence of anions groups, such as carboxylate, can decrease the interaction of the ligands and CNT. The binding free energy results indicate the SWCNT(15,15) with a diameter of 20.3 Å as the most favorable for encapsulating drugs ranging from 12 to 39 heavy atoms. The basic knowledge obtained from this study is expected to contribute to the molecular understanding of drug-loaded SWCNT for the development of a more efficiently anticancer drug carrier. (Copyright © 2022 Elsevier Inc. All rights reserved.) |
| فهرسة مساهمة: | Keywords: Anticancer drug; Bendamustine; Carbon nanotube; Carmustine; Doxorubicin; Molecular dynamics |
| المشرفين على المادة: | 0 (Drug Carriers) 0 (Nanotubes, Carbon) 80168379AG (Doxorubicin) |
| تواريخ الأحداث: | Date Created: 20220217 Date Completed: 20220331 Latest Revision: 20220401 |
| رمز التحديث: | 20231215 |
| DOI: | 10.1016/j.jmgm.2022.108145 |
| PMID: | 35176504 |
| قاعدة البيانات: | MEDLINE |
Full Text Finder | تدمد: | 1873-4243 |
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| DOI: | 10.1016/j.jmgm.2022.108145 |