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Molecular Docking of Aromatase Inhibitors
Center of Data Mining and Biomedical Informatics, Faculty of Medical Technology, Mahidol University, Bangkok 10700, Thailand
Department of Clinical Microbiology and Applied Technology, Faculty of Medical Technology, Mahidol University, Bangkok 10700, Thailand
* Authors to whom correspondence should be addressed.
Received: 5 April 2011; Accepted: 19 April 2011 / Published: 28 April 2011
Abstract: Aromatase is an enzyme that plays a critical role in the development of estrogen receptor positive breast cancer. As aromatase catalyzes the aromatization of androstenedione to estrone, a naturally occurring estrogen, it is a promising drug target for therapeutic management. The undesirable effects found in aromatase inhibitors (AIs) that are in clinical use necessitate the discovery of novel AIs with higher selectivity, less toxicity and improving potency. In this study, we elucidate the binding mode of all three generations of AI drugs to the crystal structure of aromatase by means of molecular docking. It was demonstrated that the docking protocol could reliably reproduce the interaction of aromatase with its substrate with an RMSD of 1.350 Å. The docking study revealed that polar (D309, T310, S478 and M374), aromatic (F134, F221 and W224) and non-polar (A306, A307, V370, L372 and L477) residues were important for interacting with the AIs. The insights gained from the study herein have great potential for the design of novel AIs.
Keywords: aromatase; aromatase inhibitors; molecular docking; drug design
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Suvannang, N.; Nantasenamat, C.; Isarankura-Na-Ayudhya, C.; Prachayasittikul, V. Molecular Docking of Aromatase Inhibitors. Molecules 2011, 16, 3597-3617.
Suvannang N, Nantasenamat C, Isarankura-Na-Ayudhya C, Prachayasittikul V. Molecular Docking of Aromatase Inhibitors. Molecules. 2011; 16(5):3597-3617.
Suvannang, Naravut; Nantasenamat, Chanin; Isarankura-Na-Ayudhya, Chartchalerm; Prachayasittikul, Virapong. 2011. "Molecular Docking of Aromatase Inhibitors." Molecules 16, no. 5: 3597-3617.