期刊
CHEMICAL PHYSICS LETTERS
卷 500, 期 1-3, 页码 65-70出版社
ELSEVIER
DOI: 10.1016/j.cplett.2010.09.075
关键词
-
资金
- Department of Science and Technology (DST), New Delhi, India
The structural properties and reactivities of three antitubercular drugs namely isoniazid, pyrazinamide and 2-methylheptylisonicotinate (MHI) in gas phase have been studied using density functional theory (DFT). Global parameters for pyrazinamide, isoniazid, and MHI suggest pyrazinamide to be a quite reactive drug. Based on these findings, covalent interaction of pyrazinamide onto f-SWNT is investigated and its binding energies, quantum molecular descriptors and solvation energies are computed. Binding energies are found to be negative and decrease with increasing functionalization implying thermodynamic stability towards covalent attachment of drug molecules onto f-SWNT. (C) 2010 Elsevier B.V. All rights reserved.
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