Open Access
The computational analysis on NLO properties and molecular docking studies for some cyclophosphazenes compounds
Sultan Erkan1*, Burak Tüzün2
1Sivas Cumhuriyet Üniversity  , Sivas, Turkey
2Sivas Cumhuriyet Üniversity  , Sivas, Turkey
* Corresponding author:

Presented at the 2nd International Symposium on Innovative Approaches in Scientific Studies (ISAS2018-Winter), Samsun, Turkey, Nov 30, 2018

SETSCI Conference Proceedings, 2018, 3, Page (s): 939-946 ,

Published Date: 31 December 2018    | 476     11


The hexakis-[30-(10,20,30-thiadiazol-40-yl)phenoxy] (5) and hexakis-[50-oxy-20-
methylbenzothiazole] (6) cyclotriphosphazene derivatives were synthesized by Çiftçi et al. in 2017. The structural
parameters for the compound (6) and the fluorescence properties for (5) and (6) were obtained experimentally. In
this study, we researched to (5) and (6) compounds with computational chemistry method. The two compounds
are optimized at B3LYP/6-31G(d,p) level in gas phase. The calculated bond length and bond angles are compared
with experimental values. Also, nonlinear optic properties (NLO) are examined by using some quantum chemical
parameters. Finally, the investigation for anticancer activity are made in molecular docking program. The binding
energy and binding mode examined between the mentioned compounds with target protein. The target protein is
determined as E. coli (PDB ID: 3T88).  

Keywords - Cyclophosphazenes compounds, DFT, NLO properties, Molecular docking


[1] K. Koran, Ç. Tekin, F. Biryan, S. Tekin, S. Sandal, A.O. Görgülü, Med. Chem. Res.
[2] E. Senkuytu, E. Tanrıverdi Eçik, Spectrochim. Acta, Part A 173 (2017) 863.
[3] L. Yurttas, Y. Özkay, H. Karaca Gençer, U. Acar. Hindawi, J. Chem. (2015) 1.
[4] R.D. Dennington II, T.A. Keith, J.M. Millam, GaussView 5.0, Wallingford, CT, 2009.
[5] M. J. Frisch et al., Gaussian, Inc., Wallingford CT, 2009.
[6] M. J. Frisch et al., Gaussian, Inc., Wallingford CT, 2010.
[7] Sayin K., Karakaş D., Erkan Kariper S., Alagöz Sayin T., Journal of Molecular Structure,1156 (2018) 172-181

Copyright © 2024 SETECH
Tokat Technology Development Zone Gaziosmanpaşa University Taşlıçiftlik Campus, 60240 TOKAT-TÜRKİYE