Sulfonanilide Derivatives in Identifying Novel Aromatase Inhibitors by Applying Docking, Virtual Screening, and MD Simulations Studies
Joint Authors
Rampogu, Shailima
Son, Minky
Park, Chanin
Kim, Hyong-Ha
Suh, Jung-Keun
Lee, Keun Woo
Source
Issue
Vol. 2017, Issue 2017 (31 Dec. 2017), pp.1-17, 17 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2017-10-17
Country of Publication
Egypt
No. of Pages
17
Main Subjects
Abstract EN
Breast cancer is one of the leading causes of death noticed in women across the world.
Of late the most successful treatments rendered are the use of aromatase inhibitors (AIs).
In the current study, a two-way approach for the identification of novel leads has been adapted.
81 chemical compounds were assessed to understand their potentiality against aromatase along with the four known drugs.
Docking was performed employing the CDOCKER protocol available on the Discovery Studio (DS v4.5).
Exemestane has displayed a higher dock score among the known drug candidates and is labeled as reference.
Out of 81 ligands 14 have exhibited higher dock scores than the reference.
In the second approach, these 14 compounds were utilized for the generation of the pharmacophore.
The validated four-featured pharmacophore was then allowed to screen Chembridge database and the potential Hits were obtained after subjecting them to Lipinski’s rule of five and the ADMET properties.
Subsequently, the acquired 3,050 Hits were escalated to molecular docking utilizing GOLD v5.0.
Finally, the obtained Hits were consequently represented to be ideal lead candidates that were escalated to the MD simulations and binding free energy calculations.
Additionally, the gene-disease association was performed to delineate the associated disease caused by CYP19A1.
American Psychological Association (APA)
Rampogu, Shailima& Son, Minky& Park, Chanin& Kim, Hyong-Ha& Suh, Jung-Keun& Lee, Keun Woo. 2017. Sulfonanilide Derivatives in Identifying Novel Aromatase Inhibitors by Applying Docking, Virtual Screening, and MD Simulations Studies. BioMed Research International،Vol. 2017, no. 2017, pp.1-17.
https://search.emarefa.net/detail/BIM-1134545
Modern Language Association (MLA)
Rampogu, Shailima…[et al.]. Sulfonanilide Derivatives in Identifying Novel Aromatase Inhibitors by Applying Docking, Virtual Screening, and MD Simulations Studies. BioMed Research International No. 2017 (2017), pp.1-17.
https://search.emarefa.net/detail/BIM-1134545
American Medical Association (AMA)
Rampogu, Shailima& Son, Minky& Park, Chanin& Kim, Hyong-Ha& Suh, Jung-Keun& Lee, Keun Woo. Sulfonanilide Derivatives in Identifying Novel Aromatase Inhibitors by Applying Docking, Virtual Screening, and MD Simulations Studies. BioMed Research International. 2017. Vol. 2017, no. 2017, pp.1-17.
https://search.emarefa.net/detail/BIM-1134545
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-1134545