Web of Science (Emerging Sources Citation Index)

Document Type: Original Research Article

Authors

Department of Chemistry, Payame Noor University, PO BOX 19395-4697 Tehran, Iran

10.33945/SAMI/ECC.2020.1.11

Abstract

In this study, the interaction of Ca2+, K+ and Na+ ions along with 3 isomers of Docetaxel drug and its physical and thermodynamical properties have computed and investigated using DFT method. These calculation based on B3LYP quantum chemical level and at 6-311G** basis orbital set. The proximity of ions has studied in order to determine physical, thermodynamical properties. DOS graphs have plotted to obtain some quantum chemical data. The obtained results show that these metallic cations tend staying in the suitable spatial situations to diminish their own density of electrical charge. When one of the ions approached the drug, the orbitals change in terms of shape and energy, and will fit to the new situation. Accordingly the effect of these ions on physical and quantum chemical properties have been investigated as well.

Graphical Abstract

Keywords

[1] A.S. Ghasemi, F. Ashrafi, S.A. Babanejad,  Synthesis, Characterization, Appli. /Chap17Intech (Croatia)., 2014, ISBN: 978-953-307-497-9.

[2] A.S. Ghasemi, F. Ashrafi, M. Rahimova, LAMBERT Acad. Publi. (Germany)., 2013, ISBN: 978-3-659 -35966-8.

[3] J.A. Hall, Elsevier., 2016, ISBN-13: 978-1455770052.

[4] B.R. Waterhouse, A.D. Farmery, An aesthesia and Intensive Care Med., 2012, 13, 603-608.

[5] A. Soltani, M.T. Baei, A.S. Ghasemi, E.T. Lemeski, K.H. Amirabadi, Sup. Micro. St, 2014, 75, 564–575.

[6] A.S. Ghasemi, F. Ashrafi, S.A. Babanejad, A. Elyasi, J. St. Chem., 2019, 60, 17 – 24.

[7] A.S. Ghasemi, F. Ashrafi, H. Pezeshki, M. Molla, M. Roknim, J. Int. Ads. Soc., 201824, 393-402.

[8] M. Islam, A. Kumer, N. Sarker , S. Paul, A.  Zannat, Adv. J. Chem-Sec. A (Theor. Eng. Appli. Chem)., 2019, 2, 316-326.

[9] Z. Javanshir, S. Jameh-Bozorghi, P. Peyki, Adv. J. Chem-Sec A (Theor, Eng. Appli. Chem)., 2018, 1,117-126.

[10] A. Kumer, N. Sarker, S. Paul, A. Zannat, Adv. J. Chem-Sec. A (Theor, Eng. Appli. Chem)., 2019, 2,190-202.

 [11] A.S. Ghasemi, A. Soltani, M. Karimnia, F. Ashrafi, F. Heidari, M.  Majidian, J. Mole. Liq., 2019, 277, 115–122.

[12] A.S. Ghasemi, M.  Rezaei, M. Molla, Int. J. ChemTech Res., 2013, 5, 1585-1593.

 [13] Z. Bayat, M. Nejatpour, S.J. Mahdizadeh , J. Chem. Pharm., 2011, 3, 940-946.

 [14] A.S. Ghasemi,  M. Ramezani Taghartapeh,  A. Soltani, P. J.  Mahon, J. Mole. Liq., 2019, 275, 955–967.

 [15] A.S. Ghasemi and F. Ashrafi, Res. J. Appli. Sci., Eng. Tech., 2012, 4, 2523-2528.

[16] F. Mashhadban, A.S. Ghasemi,  F. Ravari, J. Inorg. Org. Polym. Mater., 2018, 3, 954–961.

 [17] A.  Soltani, N.  Ahmadian, Y. Kanani, A. Dehnokhalaji, H. Mighani,  Appl. Surf. Sci., 2012, 258, 9536–9543.

[18] M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.A.S. Montgomery, R.E. Tratmann, J.C. Burant, S. Dapprich, J.M. Millam,  A.D. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J. Tomasi,  V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui,  K. Morokuma, D.K. Malick, GAUSSIAN 03, Rev. B.02 Gaussian. Inc, Pittsburgh, PA. 2003.