<i>In-silico</i> Drug Design, ADMET Screening, MM-GBSA Binding Free Energy of Some Chalcone Substituted 9-Anilinoacridines as HER2 Inhibitors for Breast Cancer

Kalirajan Rajagopal; Pandiselvi Arumugasamy; Gowramma Byran

doi:doi:10.11648/j.ijctc.20190701.12

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In-silico Drug Design, ADMET Screening, MM-GBSA Binding Free Energy of Some Chalcone Substituted 9-Anilinoacridines as HER2 Inhibitors for Breast Cancer

Kalirajan Rajagopal, Pandiselvi Arumugasamy, Gowramma Byran

Published in International Journal of Computational and Theoretical Chemistry (Volume 7, Issue 1)

Received: 23 January 2019 Accepted: 25 February 2019 Published: 18 March 2019

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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.

Published in	International Journal of Computational and Theoretical Chemistry (Volume 7, Issue 1)
DOI	10.11648/j.ijctc.20190701.12
Page(s)	6-13
Creative Commons	This is an Open Access article, distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution and reproduction in any medium or format, provided the original work is properly cited.
Copyright	Copyright © The Author(s), 2024. Published by Science Publishing Group

Keywords

Docking Studies, Acridine, Chalcone, MM-GBSA, Antibreast Cancer, HER2

References

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APA Style

Kalirajan Rajagopal, Pandiselvi Arumugasamy, Gowramma Byran. (2019). 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, 7(1), 6-13. https://doi.org/10.11648/j.ijctc.20190701.12

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ACS Style

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. Int. J. Comput. Theor. Chem. 2019, 7(1), 6-13. doi: 10.11648/j.ijctc.20190701.12

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AMA Style

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. Int J Comput Theor Chem. 2019;7(1):6-13. doi: 10.11648/j.ijctc.20190701.12

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@article{10.11648/j.ijctc.20190701.12,
  author = {Kalirajan Rajagopal and Pandiselvi Arumugasamy and Gowramma Byran},
  title = {In-silico Drug Design, ADMET Screening, MM-GBSA Binding Free Energy of Some Chalcone Substituted 9-Anilinoacridines as HER2 Inhibitors for Breast Cancer},
  journal = {International Journal of Computational and Theoretical Chemistry},
  volume = {7},
  number = {1},
  pages = {6-13},
  doi = {10.11648/j.ijctc.20190701.12},
  url = {https://doi.org/10.11648/j.ijctc.20190701.12},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ijctc.20190701.12},
  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.},
 year = {2019}
}

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TY  - JOUR
T1  - In-silico Drug Design, ADMET Screening, MM-GBSA Binding Free Energy of Some Chalcone Substituted 9-Anilinoacridines as HER2 Inhibitors for Breast Cancer
AU  - Kalirajan Rajagopal
AU  - Pandiselvi Arumugasamy
AU  - Gowramma Byran
Y1  - 2019/03/18
PY  - 2019
N1  - https://doi.org/10.11648/j.ijctc.20190701.12
DO  - 10.11648/j.ijctc.20190701.12
T2  - International Journal of Computational and Theoretical Chemistry
JF  - International Journal of Computational and Theoretical Chemistry
JO  - International Journal of Computational and Theoretical Chemistry
SP  - 6
EP  - 13
PB  - Science Publishing Group
SN  - 2376-7308
UR  - https://doi.org/10.11648/j.ijctc.20190701.12
AB  - 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.
VL  - 7
IS  - 1
ER  -

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Author Information

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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Kalirajan Rajagopal, Pandiselvi Arumugasamy, Gowramma Byran. (2019). 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, 7(1), 6-13. https://doi.org/10.11648/j.ijctc.20190701.12

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ACS Style

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. Int. J. Comput. Theor. Chem. 2019, 7(1), 6-13. doi: 10.11648/j.ijctc.20190701.12

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AMA Style

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. Int J Comput Theor Chem. 2019;7(1):6-13. doi: 10.11648/j.ijctc.20190701.12

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@article{10.11648/j.ijctc.20190701.12,
  author = {Kalirajan Rajagopal and Pandiselvi Arumugasamy and Gowramma Byran},
  title = {In-silico Drug Design, ADMET Screening, MM-GBSA Binding Free Energy of Some Chalcone Substituted 9-Anilinoacridines as HER2 Inhibitors for Breast Cancer},
  journal = {International Journal of Computational and Theoretical Chemistry},
  volume = {7},
  number = {1},
  pages = {6-13},
  doi = {10.11648/j.ijctc.20190701.12},
  url = {https://doi.org/10.11648/j.ijctc.20190701.12},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ijctc.20190701.12},
  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.},
 year = {2019}
}

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TY  - JOUR
T1  - In-silico Drug Design, ADMET Screening, MM-GBSA Binding Free Energy of Some Chalcone Substituted 9-Anilinoacridines as HER2 Inhibitors for Breast Cancer
AU  - Kalirajan Rajagopal
AU  - Pandiselvi Arumugasamy
AU  - Gowramma Byran
Y1  - 2019/03/18
PY  - 2019
N1  - https://doi.org/10.11648/j.ijctc.20190701.12
DO  - 10.11648/j.ijctc.20190701.12
T2  - International Journal of Computational and Theoretical Chemistry
JF  - International Journal of Computational and Theoretical Chemistry
JO  - International Journal of Computational and Theoretical Chemistry
SP  - 6
EP  - 13
PB  - Science Publishing Group
SN  - 2376-7308
UR  - https://doi.org/10.11648/j.ijctc.20190701.12
AB  - 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.
VL  - 7
IS  - 1
ER  -

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