In-silico Drug Design, ADMET Screening, MM-GBSA Binding Free Energy of Some Chalcone Substituted 9-Anilinoacridines as HER2 Inhibitors for Breast Cancer
International Journal of Computational and Theoretical Chemistry
Volume 7, Issue 1, June 2019, Pages: 6-13
Received: Jan. 23, 2019; Accepted: Feb. 25, 2019; Published: Mar. 18, 2019
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Authors
Kalirajan Rajagopal, Department of Pharmaceutical Chemistry, JSS College of Pharmacy [A Constituent College of JSS Academy of Higher Education & Research-(Deemed to Be University)], Udhagamandalam, Tamilnadu, India
Pandiselvi Arumugasamy, Department of Pharmaceutical Chemistry, JSS College of Pharmacy [A Constituent College of JSS Academy of Higher Education & Research-(Deemed to Be University)], Udhagamandalam, Tamilnadu, India
Gowramma Byran, Department of Pharmaceutical Chemistry, JSS College of Pharmacy [A Constituent College of JSS Academy of Higher Education & Research-(Deemed to Be University)], Udhagamandalam, Tamilnadu, India
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Abstract
Due to their DNA-intercalating agents 9-aniliinoacridines play an important role as antitumor agents. A Series of some Chalcone substituted 9-aniliinoacridines 1a-x were designed for their anti-breast cancer activity. Molecular docking studies were performed by Glide module of Schrodinger suite-2016, targeted against Human epidermal growth factor receptor HER2 (PDB id-3PP0). In-silico ADMET screening by qikprop module and binding free energy by Prime-MMGBSA module also performed. Based on the binding affinity of the designed molecules with HER2 on the basis of GLIDE score and interaction patterns. Most of the compounds 1a-x have significant Glide scores when compared with standard anticancer drugs ledacrine and tamoxifen. Most of the Chalcone substituted 9-anilinoacridine derivatives 1a-x have good binding affinity with Glide score in the range of -5. 32 to -9.37 compared with the standard ledacrine (-5.23) and tamoxifen (-3.78). The results reveals that, Chalcone substituted 9-amino acridines as HER2 inhibitor and the compounds, 1g, f, b, h, t, u with good Glide score may produce significant anti-breast cancer activity for further refinement.
Keywords
Docking Studies, Acridine, Chalcone, MM-GBSA, Antibreast Cancer, HER2
To cite this article
Kalirajan Rajagopal, Pandiselvi Arumugasamy, Gowramma Byran, In-silico Drug Design, ADMET Screening, MM-GBSA Binding Free Energy of Some Chalcone Substituted 9-Anilinoacridines as HER2 Inhibitors for Breast Cancer, International Journal of Computational and Theoretical Chemistry. Vol. 7, No. 1, 2019, pp. 6-13. doi: 10.11648/j.ijctc.20190701.12
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Copyright © 2019 Authors retain the copyright of this article.
This article is an open access article distributed under the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0/) which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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