European Journal of Chemistry 2018, 9(3), 275-280 | doi: https://doi.org/10.5155/eurjchem.9.3.275-280.1765 | Get rights and content

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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 | Revised: 08 Jul 2018 | Accepted: 28 Jul 2018 | Published: 30 Sep 2018 | Issue Date: September 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.


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Keywords


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

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DOI: 10.5155/eurjchem.9.3.275-280.1765

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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. 2022
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)

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European Journal of Chemistry 2018, 9(3), 275-280 | doi: https://doi.org/10.5155/eurjchem.9.3.275-280.1765 | Get rights and content

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