Study of Adsorption of Sertraline on Fullerene as anti-depression drug carriers
Document Type : Original Article
Authors
Department of Chemistry, Kerman Branch, Islamic Azad University, Kerman, Iran
Abstract
Sertraline is an antidepressant drug used to treat depression, panic attacks, obsessive-compulsive disorder, post-traumatic stress disorder, social anxiety disorder, body dysmorphic disorder, and severe PMS. In the present work, the properties related to the reactivity and chemical structure related to the medicinal properties of the antidepressant drug sertraline, in the process of adsorption of sertraline on fullerene (as an adsorbent) in the gas phase using DFT / B3LYP / 6-311 + G (d, p) has been obtained. The adsorption phenomenon on the fullerene molecule has been chemically studied and the adsorption energy has been calculated. Calculations of chemical structure including (dipolar moment), thermodynamic properties including (Gibbs free energy, enthalpy, Entropy as well as thermodynamic capacity) as well as electronic parameters such as (σ, µ, ω, χ and η) that are effective in justifying the chemical behavior of the compound have been calculated. Stability and reactivity calculations by HOMO and LUMO sertraline energies Five chemically active regions for sertraline have been found, all of which have been shown to have thermodynamic stability, and this adsorption helps to transfer sertraline to biological systems
Keywords
[1] K. Bezchlibnyk-Butler, I. Aleksic, S. H. Kennedy, Journal of Psychiatry and Neuroscience, 25, 241-254, )2000(.
[2] M. S. De Lima, Evidence-Based Mental Health, 4(3), 80, )2001(.
[3] S. H. Kang, G. Kim, Y. K. Kwon, Journal of Physics: Condensed Matter, 23, 505301, )2011(.
[4] S. Mallawaarachchi, M. Premaratne, P. K. Maini, IEEE Journal of Selected Topics in Quantum Electronics, 25, 1-8, )2018.
[5] L. Kalaugher, Physics World, 18, 9, )2005(.
[6] S. Wang, K. Poon, Z. Cai, Journal of hazardous materials, 342, 643-650, )2018.
[7] M. Adolfsson-Erici, M. Pettersson, J. Parkkonen, J. Sturve, Chemosphere, 46, 1485-1489, )2002(.
[8] M. Zhao, Z. Huang, S. Wang, L. Zhang, C. Wang, Microporous and Mesoporous Materials, 294, 109905, )2020(.
[9] X. M. Lopez‐Fernandez, H. R. Khataee, M. Y. Ibrahim, S. Sourchi, L. Eskandari, M. T. Noranis, COMPEL-The international journal for computation and mathematics in electrical and electronic engineering, 31, 2, 387-400, )2012(.
[10] A. E. Yavuz, S. H. Bayarı, N. Kazancı, Journal of Molecular Structure, 924, 313-321, )2009(.
[11] M. S. Garelli, F. V. Kusmartsev, The European Physical Journal B-Condensed Matter and Complex Systems, 48, 199-206, )2005(.
[12] A. Takzare, D. D. Ghafoor, A. F. Siddiqi, S. Ravali, M. Shalbaf, M. Bakhtiar, Journal of Drug Delivery Science and Technology, 52, 818-824, )2019(.
[13] A. Ceulemans, J. T. Muya, G. Gopakumar, M. T. Nguyen, Chemical Physics Letters, 461, 226-228, )2008(.
[14] J. T. Muya, M. T. Nguyen, A. Ceulemans, Chemical Physics Letters, 483, 101-106, )2009(.
[15] S. Jo, S. Kim, B. H. Lee, A. Tandon, B. Kim, S. H. Park, M. K. Kim, International journal of molecular sciences, 19, 1895, )2018(.
[16] C. Wang, W. Huang, J. Lin, F. Fang, X. Wang, H. Wang, Chemosphere, 241, 125086, )2020(.
[17] M. Shen, W. Jia, Y. You, Y. Hu, F. Li, S. Tian, J. Li, Y. Jin, D. Han, Nanoscale research letters, 8, 1-6, )2013(.
[18] Y. Shirai, A. J. Osgood, Y. Zhao, K. F. Kelly, J. M. Tour, Nano Letters, 5, 2330-2334, )2005(.
[19] C. Lee, X. Wei, J. W. Kysar, J. Hone, science, 321, 385-388, )2008(.
[20] V. V. Kleandrova, F. Luan, A. S. Planche, M. N. D. S. Cordeiro, Current Bioinformatics, 10, 565-578, )2015(.
[21] S. K. Sharma, L. Y. Chiang, M. R. Hamblin, Nanomedicine, 6, 1813-25, 2011.
[22] M. Caricato, M. J. Frisch, eds., Gaussian 09: IOps Reference. Gaussian, )2009(.
- Receive Date 16 February 2022
- Revise Date 01 March 2022
- Accept Date 13 March 2022