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Molecules 2016, 21(7), 839; doi:10.3390/molecules21070839

Artonin E and Structural Analogs from Artocarpus Species Abrogates Estrogen Receptor Signaling in Breast Cancer

1
Pharmacology and Toxicology, Faculty of Veterinary Medicine, Universiti Putra Malaysia, Serdang 43400, Malaysia
2
Department of Pharmacology and Toxicology, University of Uyo, Uyo 520271, Nigeria
3
Department of Veterinary Pathology and Microbiology, Faculty of Veterinary Medicine, University Putra Malaysia, Serdang 43400, Malaysia
4
Department of Pharmacy, Faculty of Medicine, University of Malaya, Kuala Lumpur 50603, Malaysia
5
Department of Veterinary Preclinical Science, Faculty of Veterinary Medicine, Universiti Putra Malaysia, Serdang 43400, Malaysia
6
MAKNA-Cancer Research Laboratory, Institute of Bioscience, Universiti Putra Malaysia, Serdang 43400, Malaysia
7
Department of Agricultural and Food Engineering, University of Uyo, Uyo 520271, Nigeria
8
Laboratory of Vaccine and Immunotherapeutics, Institute of Bioscience, University Putra Malaysia, Serdang 43400, Malaysia
*
Authors to whom correspondence should be addressed.
Academic Editor: Derek J. McPhee
Received: 13 April 2016 / Revised: 10 June 2016 / Accepted: 22 June 2016 / Published: 29 June 2016
(This article belongs to the Section Natural Products)
View Full-Text   |   Download PDF [2499 KB, uploaded 29 June 2016]   |  

Abstract

The increasing rate of mortality ensued from breast cancer has encouraged research into safer and efficient therapy. The human Estrogen receptor α has been implicated in the majority of reported breast cancer cases. Molecular docking employing Glide, Schrodinger suite 2015, was used to study the binding affinities of small molecules from the Artocarpus species after their drug-like properties were ascertained. The structure of the ligand-binding domain of human Estrogen receptor α was retrieved from Protein Data Bank while the structures of compounds were collected from PubChem database. The binding interactions of the studied compounds were reported as well as their glide scores. The best glide scored ligand, was Artonin E with a score of −12.72 Kcal when compared to other studied phytomolecules and it evoked growth inhibition of an estrogen receptor positive breast cancer cells in submicromolar concentration (3.8–6.9 µM) in comparison to a reference standard Tamoxifen (18.9–24.1 µM) within the tested time point (24–72 h). The studied ligands, which had good interactions with the target receptor, were also drug-like when compared with 95% of orally available drugs with the exception of Artoelastin, whose predicted physicochemical properties rendered it less drug-like. The in silico physicochemical properties, docking interactions and growth inhibition of the best glide scorer are indications of the anti-breast cancer relevance of the studied molecules. View Full-Text
Keywords: in silico; Artonin E; molecular docking; human estrogen receptor; Artocarpus in silico; Artonin E; molecular docking; human estrogen receptor; Artocarpus
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MDPI and ACS Style

Etti, I.; Abdullah, R.; Hashim, N.M.; Kadir, A.; Abdul, A.B.; Etti, C.; Malami, I.; Waziri, P.; How, C.W. Artonin E and Structural Analogs from Artocarpus Species Abrogates Estrogen Receptor Signaling in Breast Cancer. Molecules 2016, 21, 839.

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