European Journal of Chemistry 2021, 12(3), 314-322 | doi: | Get rights and content

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Theoretical study of the adsorption of BMSF-BENZ drug for osteoporosis disease treatment on Al-doped carbon nanotubes (Al-CNT) as a drug delivery vehicle

Zaid Husham Al-Sawaff (1,*) orcid , Serap Senturk Dalgic (2) orcid , Fatma Kandemirli (3) orcid

(1) Medical Instrumentation Technology, Technical Engineering College, Northern Technical University, 41002, Mosul, Iraq
(2) Department of Physics, Faculty of Science, Trakya University, 22030, Edirne, Turkey
(3) Department of Biomedical Engineering, Faculty of Engineering and Architecture, Kastamonu University, 37150, Kastamonu, Turkey
(*) Corresponding Author

Received: 08 Jul 2021 | Revised: 31 Jul 2021 | Accepted: 07 Aug 2021 | Published: 30 Sep 2021 | Issue Date: September 2021


The adsorption energy of the BMSF-BENZ adsorbed complexes was investigated to understand the non-local dispersion interactions, with many other chemical parameters related to this subject like HOMO and LUMO, energy gap, and the time needed for the BMSF-BENZ to be desorbed from the nanotube (recovery time). Our study reveals that Al-CNT is a promising adsorbent for this drug as Eads of BMSF-BENZ/Al-CNT complexes are -22.09, -38.68, -12.89, -31.01, -27.31, -21.90, and -21.42 kcal/mol in the gas phase on the active atoms of the BMSF BENZ (Br, N8, N9, N58, O35, O41, and S), respectively. In addition, the spontaneous and favorable interaction between the BMSF BENZ and all nanoparticles was confirmed by investigating Gibbs free energy and quantum theory of atoms in molecule analysis (QTAIM) so that it can be used as an electrochemical sensor or biosensor. Furthermore, to more visualize the nature of intermolecular bonding and the strength of interaction between the BMSF-BENZ drug molecule and the nanotube, QTAIM has been widely studied in the case of drug delivery purposes.  Al-CNT (4,0) can be extended as a drug delivery system and the work function type sensor.


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European Journal of Chemistry


BMSF-BENZ; Drug adsorption; Al-CNT nanotube; Drug delivery system; Density functional theory; Thermodynamic properties

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DOI: 10.5155/eurjchem.12.3.314-322.2143

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[1]. Kanis, J. A.; Cooper, C.; Rizzoli, R.; Reginster, J.-Y. Osteoporos. Int. 2020, 31 (1), 209.

[2]. Deal, C. Nat. Clin. Pract. Rheumatol. 2009, 5 (1), 20-27.

[3]. Shimizu, M.; Noda, H.; Joyashiki, E.; Nakagawa, C.; Asanuma, K.; Hayasaka, A.; Kato, M.; Nanami, M.; Inada, M.; Miyaura, C.; Tamura, T. Biol. Pharm. Bull. 2016, 39 (4), 625-630.

[4]. Mias, S.; Sudor, J.; Camon, H. Microsyst. Technol. 2008, 14, 747-751.

[5]. Gu, M.; Zhang, Q.; Lamon, S. Nat. Rev. Mater. 2016, 1 (12) 1-14.

[6]. Varghese, S. S.; Lonkar, S.; Singh, K. K.; Swaminathan, S.; Abdala, A. Sens. Actuators B Chem. 2015, 218, 160-183.

[7]. Rad, A. S.; Ayub, K. J. Alloys Compd. 2016, 678, 317-324.

[8]. Pannopard, P.; Khongpracha, P.; Probst, M.; Limtrakul, J. J. Mol. Graph. Model. 2009, 28 (1), 62-69.

[9]. Conti, M.; Tazzari, V.; Baccini, C.; Pertici, G.; Serino, L. P.; De Giorgi, U. In Vivo 2006, 20 (6A), 697-701.

[10]. Singh, R.; Lillard, J. W., Jr. Exp. Mol. Pathol. 2009, 86 (3), 215-223.

[11]. Bakry, R.; Vallant, R. M.; Najam-ul-Haq, M.; Rainer, M.; Szabo, Z.; Huck, C. W.; Bonn, G. K. Int. J. Nanomedicine 2007, 2 (4), 639-649.

[12]. Zhang, T.; Mubeen, S.; Myung, N. V.; Deshusses, M. A. Nanotechnology 2008, 19 (33), 332001.

[13]. Snow, E. S.; Perkins, F. K.; Robinson, J. A. Chem. Soc. Rev. 2006, 35 (9), 790-798.

[14]. Giannozzi, P. Appl. Phys. Lett. 2004, 84 (19), 3936-3937.

[15]. Rakib Hossain, M.; Mehade Hasan, M.; Ud Daula Shamim, S.; Ferdous, T.; Abul Hossain, M.; Ahmed, F. Comput. Theor. Chem. 2021, 1197 (113156), 113156.

[16]. Hossain, M. R.; Hasan, M. M.; Nishat, M.; Noor-E-Ashrafi; Ahmed, F.; Ferdous, T.; Hossain, M. A. J. Mol. Liq. 2021, 323 (114627), 114627.

[17]. Hossain, M. R.; Hasan, M. M.; Ashrafi, N.-E.-; Rahman, H.; Rahman, M. S.; Ahmed, F.; Ferdous, T.; Hossain, M. A. Physica E Low Dimens. Syst. Nanostruct. 2021, 126 (114483), 114483.

[18]. Qiao, J. L.; Gong, Q. J.; Du, L. M.; Jin, W. J. Spectrochim. Acta A Mol. Biomol. Spectrosc. 2001, 57 (1), 17-25.

[19]. Kushwaha, S. K. S.; Ghoshal, S.; Rai, A. K.; Singh, S. Braz. J. Pharm. Sci. 2013, 49 (4), 629-643.

[20]. Hoseininezhad-Namin, M. S.; Pargolghasemi, P.; Alimohammadi, S.; Rad, A. S.; Taqavi, L. Physica E Low Dimens. Syst. Nanostruct. 2017, 90, 204-213.

[21]. Bagheri Novir, S.; Aram, M. R. Physica E Low Dimens. Syst. Nanostruct. 2021, 129 (114668), 114668.

[22]. Shi, J.; Wang, B.; Wang, L.; Lu, T.; Fu, Y.; Zhang, H.; Zhang, Z. J. Control. Release 2016, 235, 245-258.

[23]. Afshari, T.; Mohsennia, M. Mol. Simul. 2019, 45 (16), 1384-1394.

[24]. Parlak, C.; Alver, Ö.; Ramasami, P. Main Group Met. Chem. 2016, 39 (5-6) 145-150.

[25]. Bashiri, S.; Vessally, E.; Bekhradnia, A.; Hosseinian, A.; Edjlali, L. Vacuum 2017, 136, 156-162.

[26]. Parlak, C.; Alver, Ö.; Şenyel, M. J. Theor. Comput. Chem. 2017, 16 (02), 1750011.

[27]. Bilge, M. Anadolu Univ. J. Sci. Technol.-Appl. Sci. Eng. 2017, 1-1.

[28]. Frisch, M. J.; Trucks G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; Nakatsuji, H.; Caricato, M.; Li, X.; Hratchian, H. P.; Izmaylov, A. F.; Bloino, J.; Zheng, G.; Sonnenberg, J. L.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Montgomery, J. A.; Peralta, J. E.; Ogliaro, F.; Bearpark, M.; Heyd, J. J.; Brothers, E.; Kudin, K. N.; Staroverov, V. N.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A.; Burant, J. C.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Rega, N.; Millam, J. M.; Klene, M.; Knox, J. E.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; A. J. Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Martin, R. L.; Morokuma, K.; Zakrzewski, V. G; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Dapprich, S.; Daniels, A. D.; Farkas, O.; Foresman, J. B.; Ortiz, J. V.; Cioslowski, J.; Fox, D. J. Gaussian, Inc. , Gaussian 09, Revision D.01, Wallingford CT, 2013.

[29]. Kim, T.; Ri, C.; Yun, H.; An, R.; Han, G.; Chae, S.; Kim, G.; Jong, G.; Jon, Y. Sci. Rep. 2019, 9 (1), 20264.

[30]. Al-Sawaff, Z.; Sayiner, H. S.; Kandemi̇rli̇, F. J. Amasya Univ. Inst. Sci. Tech. 2020, 1 (1), 1-11.

[31]. Shntaif, A. H.; Rashi, Z. M.; Al-Sawaff, Z. H.; Kandemirli, F. Russ. J. Bioorganic Chem. 2021, 47 (3), 777-783.

[32]. Hossain, M. A.; Hossain, M. R.; Hossain, M. K.; Khandaker, J. I.; Ahmed, F.; Ferdous, T.; Hossain, M. A. Chem. Phys. Lett. 2020, 754 (137701), 137701.

[33]. Li, J.; Lu, Y.; Ye, Q.; Cinke, M.; Han, J.; Meyyappan, M. Nano Lett. 2003, 3 (7), 929-933.

[34]. Wu, N.; Ji, X.; An, R.; Liu, C.; Lu, X. AIChE J. 2017, 63 (10), 4595-4603.

[35]. Matta, C. F.; Bader, R. F. W. Proteins 2003, 52 (3), 360-399.

[36]. Lu, T.; Chen, F. J. Comput. Chem. 2012, 33 (5), 580-592.

[37]. Shamim, S. U. D.; Hussain, T.; Hossian, M. R.; Hossain, M. K.; Ahmed, F.; Ferdous, T.; Hossain, M. A. J. Mol. Model. 2020, 26 (6), 1-17.

[38]. Rahman, H.; Hossain, M. R.; Ferdous, T. J. Mol. Liq. 2020, 320 (114427), 114427.

[39]. Rezaei-Sameti, M.; Abdoli, S. K. J. Mol. Struct. 2020, 1205 (127593), 127593.

[40]. Shahabi, M.; Raissi, H. J. Biomol. Struct. Dyn. 2018, 36 (10), 2517-2529.

How to cite

Al-Sawaff, Z.; Dalgic, S.; Kandemirli, F. Eur. J. Chem. 2021, 12(3), 314-322. doi:10.5155/eurjchem.12.3.314-322.2143
Al-Sawaff, Z.; Dalgic, S.; Kandemirli, F. Theoretical study of the adsorption of BMSF-BENZ drug for osteoporosis disease treatment on Al-doped carbon nanotubes (Al-CNT) as a drug delivery vehicle. Eur. J. Chem. 2021, 12(3), 314-322. doi:10.5155/eurjchem.12.3.314-322.2143
Al-Sawaff, Z., Dalgic, S., & Kandemirli, F. (2021). Theoretical study of the adsorption of BMSF-BENZ drug for osteoporosis disease treatment on Al-doped carbon nanotubes (Al-CNT) as a drug delivery vehicle. European Journal of Chemistry, 12(3), 314-322. doi:10.5155/eurjchem.12.3.314-322.2143
Al-Sawaff, Zaid, Serap Senturk Dalgic, & Fatma Kandemirli. "Theoretical study of the adsorption of BMSF-BENZ drug for osteoporosis disease treatment on Al-doped carbon nanotubes (Al-CNT) as a drug delivery vehicle." European Journal of Chemistry [Online], 12.3 (2021): 314-322. Web. 8 Dec. 2023
Al-Sawaff, Zaid, Dalgic, Serap, AND Kandemirli, Fatma. "Theoretical study of the adsorption of BMSF-BENZ drug for osteoporosis disease treatment on Al-doped carbon nanotubes (Al-CNT) as a drug delivery vehicle" European Journal of Chemistry [Online], Volume 12 Number 3 (30 September 2021)

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