European Journal of Chemistry 2018, 9(3), 275-280. doi:10.5155/eurjchem.9.3.275-280.1765

QSAR and docking studies of α,β-unsaturated carbonyl compounds against human breast adenocarcinoma cell line MCF-7


Maysoon Mohammed Almahdi (1,*) orcid , Ahmed Elsadig Mohamed Saeed (2) orcid , Nadia Hanafy Metwally (3) orcid

(1) Department of Chemistry, College of Education, Alzaiem Alazhari University, 1432, Khartoum, Sudan
(2) Department of Chemistry, College of Science, Sudan University of Science and Technology, 407, Khartoum, Sudan
(3) Department of Chemistry, Faculty of Science, Cairo University, 12613, Giza, Egypt
(*) Corresponding Author

Received: 19 Jun 2018, Accepted: 28 Jul 2018, Published: 30 Sep 2018

Abstract


A quantitative structure-activity relationships (QSAR) studies were carried out by correlating activity against human breast adenocarcinoma cell line MCF-7 of series of α,β-unsaturated carbonyl compounds with their physicochemical descriptors using multiple linear regression method. The predictability of the QSAR model was estimated using internal and external predictivity methods. The best QSAR model was selected, having the squared correlation coefficient r2 = 0.84684, correlation coefficient r = 0.9202, standard deviation s = 0.38484, and cross-validated squared correlation coefficient Q2 = 0.7621. Model obtained was used to predicted the activity against breast cancer for a set of designed α,β-unsaturated carbonyl compounds (A1-A16). Docking studies was performed for A1-A16 compounds to evaluated their inhibition on c-Met kinase, which has been overexpressed in a number of cancers.


Keywords


QSAR; c-Met; MCF-7; Cancer; Molecular docking; α,β-unsaturated compounds

Full Text:

PDF /    /


DOI: 10.5155/eurjchem.9.3.275-280.1765

Get Citation | Scilit | GrowKudos | ResearchGate | Publons | Microsoft Academic

WorldCat | Dimensions | SemanticScholar | PlumX Metrics | Kopernio | Zotero | Mendeley

Article Metrics


This Abstract was viewed 352 times | PDF Article downloaded 122 times


References

[1]. Rathore, P.; Yaseen, S.; Ovais, S.; Bashir, R.; Yaseen, R.; Hameed, A. D.; Samima, M.; Gupta, R.; Hussain, F.; Javed, K. Bioorg. Med. Chem. Lett. 2014, 24, 1685-1691.
https://doi.org/10.1016/j.bmcl.2014.02.059

[2]. Karabacak, M.; Altıntop, M. D.; Ciftci, H. I.; Koga, R.; Otsuka, M.; Fujita, M.; Ozdemir, A. Molecules 2015, 20, 19066-19084.
https://doi.org/10.3390/molecules201019066

[3]. Ghorab, M. M.; Ceruso, M.; Alsaid, M. S.; Nissan, Y. M.; Arafa, R. K.; Supuran, C. T. Eur. J. Med. Chem. 2014, 87, 186-196.
https://doi.org/10.1016/j.ejmech.2014.09.059

[4]. Ferdous, S.; Mirza, M. U.; Saeed, U. Int. J. Comput. Appl. 2013, 67, 0975-8887.

[5]. Farag, A. M.; Mayhoub, A. S.; Eldebss, T. M. A.; Amr, A. E.; Ali, K. A. K.; Abdel-Hafez, N. A.; AbdullaAhmad, M. M. Arch. Pharm. Chem. Life Sci. 2010, 343, 384-396.
https://doi.org/10.1002/ardp.200900176

[6]. Rai, U. S.; Isloor, A. M.; Shetty, P.; Pai, K. S. R.; Fun, H. K. Arab. J. Chem. 2010, 8, 317-321.

[7]. Nantasenamat, C.; Isarankura-Na-Ayudhya, C.; Naenna, T.; Prachayasittikul, V. Excli J. 2009, 8, 74-88.

[8]. Podunavac-Kuzmanovic, S. O.; Cvetkovic, D. D.; Barna, D. J. Int. J. Mol. Sci. 2009, 10, 1670-1682.
https://doi.org/10.3390/ijms10041670

[9]. Syam, S.; Abdelwahab, S. I.; Al-Mamary, M. A,; Mohan, S. Molecules 2012, 17, 6179-6195.
https://doi.org/10.3390/molecules17066179

[10]. Vaidya, S. S.; Vinaya, H.; Mahajan, S. S. Med. Chem. Res. 2012, 21, 1-13.
https://doi.org/10.1007/s00044-012-9969-1

[11]. Yadav, D. K.; Ahmad, I.; Shukla, A.; Khan, F.; Negi, A. S.; Gupta, A. J. Chemom. 2014, 28, 499-507.
https://doi.org/10.1002/cem.2606

[12]. Elavarasan, T.; Bhakiaraj, D.; Gopalakrishnan, M. Der. Pharma. Chemica. 2014, 6, 391-400.

[13]. Eathiraj, S.; Palma, R.; Volckova, E.; Hirschi, M.; France, D. S.; Ashwell, M. A.; ChanSudharshan, T. C. K. J. Biol. Chem. 2011, 23, 20666-20676.
https://doi.org/10.1074/jbc.M110.213801

[14]. Ye, L.; Wu, J.; Chen, W.; Feng, Y.; Shen, Z. S RSC Adv. 2017, 7, 3760-3767.
https://doi.org/10.1039/C6RA26944C


How to cite


Almahdi, M.; Saeed, A.; Metwally, N. Eur. J. Chem. 2018, 9(3), 275-280. doi:10.5155/eurjchem.9.3.275-280.1765
Almahdi, M.; Saeed, A.; Metwally, N. QSAR and docking studies of α,β-unsaturated carbonyl compounds against human breast adenocarcinoma cell line MCF-7. Eur. J. Chem. 2018, 9(3), 275-280. doi:10.5155/eurjchem.9.3.275-280.1765
Almahdi, M., Saeed, A., & Metwally, N. (2018). QSAR and docking studies of α,β-unsaturated carbonyl compounds against human breast adenocarcinoma cell line MCF-7. European Journal of Chemistry, 9(3), 275-280. doi:10.5155/eurjchem.9.3.275-280.1765
Almahdi, Maysoon, Ahmed Elsadig Mohamed Saeed, & Nadia Hanafy Metwally. "QSAR and docking studies of α,β-unsaturated carbonyl compounds against human breast adenocarcinoma cell line MCF-7." European Journal of Chemistry [Online], 9.3 (2018): 275-280. Web. 7 Dec. 2019
Almahdi, Maysoon, Saeed, Ahmed, AND Metwally, Nadia. "QSAR and docking studies of α,β-unsaturated carbonyl compounds against human breast adenocarcinoma cell line MCF-7" European Journal of Chemistry [Online], Volume 9 Number 3 (30 September 2018)

DOI Link: https://doi.org/10.5155/eurjchem.9.3.275-280.1765

| | | | |

| | | | | |

.

Refbacks

  • There are currently no refbacks.




Copyright (c) 2018 Authors

Creative Commons License
This work is published and licensed by Atlanta Publishing House LLC, Atlanta, GA, USA. The full terms of this license are available at http://www.eurjchem.com/index.php/eurjchem/pages/view/terms and incorporate the Creative Commons Attribution-Non Commercial (CC BY NC) (International, v4.0) License (http://creativecommons.org/licenses/by-nc/4.0). By accessing the work, you hereby accept the Terms. This is an open access article distributed under the terms and conditions of the CC BY NC License, which permits unrestricted non-commercial use, distribution, and reproduction in any medium, provided the original work is properly cited without any further permission from Atlanta Publishing House LLC (European Journal of Chemistry). No use, distribution or reproduction is permitted which does not comply with these terms. Permissions for commercial use of this work beyond the scope of the License (http://www.eurjchem.com/index.php/eurjchem/pages/view/terms) are administered by Atlanta Publishing House LLC (European Journal of Chemistry).


© Copyright 2019  Atlanta Publishing House LLC All Right Reserved.

The opinions expressed in all articles published in European Journal of Chemistry are those of the specific author(s), and do not necessarily reflect the views of Atlanta Publishing House LLC, or European Journal of Chemistry, or any of its employees.

Copyright 2019 Atlanta Publishing House LLC. All rights reserved. This site is owned and operated by Atlanta Publishing House LLC whose registered office is 4614 Lavista road, Tucker, GA, 30084, USA. Registered in USA.