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Information Journal Paper

Title

COMPUTATIONAL STUDY OF THE FULLERENE EFFECTS ON THE PROPERTIES OF 16 DIFFERENT DRUGS: A REVIEW

Author(s)

 AHMADI ROYA | JALALI SARVESTANI MOHAMMAD REZA | SADEGHI BABAK | Issue Writer Certificate 

Pages

  325-335

Keywords

DENSITY FUNCTIONAL THEORY (DFT) 

Abstract

 In this study, the influence of FULLERENE junction on the chemical features of 16 different drugs including Captopril, Clonidine, Methyldopa, Naphazoline, Oxymetazoline, Tetrahydrozoline, Xylometazoline, Tolazoline, Clemastine, Procyclidine, Tyramine, Nicotine, Dextroamphetamine, Fluoxetine, Metoprolol and Enalapril was investigated computationally. For this purpose, the mentioned drugs were placed on the FULLERENE firstly. Then single molecules of drugs and their FULLERENE derivatives were optimized geometrically. Afterwards, adsorption energies and also some chemical properties such as HOMO and LOMO energy levels, energy gap, chemical hardness, electrophilicity, maximum transmitted electron and dipole moment in the reactions were determined for each drug and their FULLERENE derivatives. In the next step, the results were presented as tables and charts, and the effect of FULLERENE on the chemical traits of the drugs was evaluated. The obtained results indicate that FULLERENE has a strong interaction with methyldopa, Dextroamphetamine, Tyramine, Tolazoline, Enalapril and Metoprolol drugs. And this nanostructure can be an electroactive sensing material or a prominent carrier for these drugs. All of the calculations were implemented by Density functional theory (DFT) in the level of B3LYP/6-31G (d).

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    APA: Copy

    AHMADI, ROYA, JALALI SARVESTANI, MOHAMMAD REZA, & SADEGHI, BABAK. (2018). COMPUTATIONAL STUDY OF THE FULLERENE EFFECTS ON THE PROPERTIES OF 16 DIFFERENT DRUGS: A REVIEW. INTERNATIONAL JOURNAL OF NANO DIMENSION (IJND), 9(4), 325-335. SID. https://sid.ir/paper/322415/en

    Vancouver: Copy

    AHMADI ROYA, JALALI SARVESTANI MOHAMMAD REZA, SADEGHI BABAK. COMPUTATIONAL STUDY OF THE FULLERENE EFFECTS ON THE PROPERTIES OF 16 DIFFERENT DRUGS: A REVIEW. INTERNATIONAL JOURNAL OF NANO DIMENSION (IJND)[Internet]. 2018;9(4):325-335. Available from: https://sid.ir/paper/322415/en

    IEEE: Copy

    ROYA AHMADI, MOHAMMAD REZA JALALI SARVESTANI, and BABAK SADEGHI, “COMPUTATIONAL STUDY OF THE FULLERENE EFFECTS ON THE PROPERTIES OF 16 DIFFERENT DRUGS: A REVIEW,” INTERNATIONAL JOURNAL OF NANO DIMENSION (IJND), vol. 9, no. 4, pp. 325–335, 2018, [Online]. Available: https://sid.ir/paper/322415/en

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