Computational drug designing of fungal pigments as potential aromatase inhibitors

Authors

  • Nighat Fatima Department of Pharmacy, COMSATS Institute of Information Technology Abbottabad Pakistan.
  • Abida Kalsoom
  • Amara Mumtaz
  • Syed Aun Muhammad

DOI:

https://doi.org/10.3329/bjp.v9i4.20435

Keywords:

Ankaflavin, Aromatase, Breast cancer, Monascin

Abstract

The existing aromatase inhibitors produced unwelcome effects impose the discovery of novel drugs with privileged selectivity, a reduced amount of toxicity and humanizing potency. In this study, we illuminate the binding mode of polyketide azaphilanoid pigments monascin, ankaflavin, monascorubrin and monascorubramine isolated from Monascus fungus to the aromatase by molecular docking. The 3-dimensional structure of aromatase enzyme (PDB: 4KQ8) was obtained from the Protein Data Bank. PatchDock docking software was used to analyze structural complexes of the aromatase with monascus pigments. Comparatively, the AutoGrid model presented the most briskly constructive binding mode of monascin to aromatase. Docked energies in kcal/mol are: monascin;-13.2; monascorubramine:-12.8, monascorubrin:-12.3; ankaflavin: -10.5. These outcomes exposed these ligands could be potential drugs to treat hormone dependent breast cancer.

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Published

2014-11-07

How to Cite

Fatima, N., A. Kalsoom, A. Mumtaz, and S. A. Muhammad. “Computational Drug Designing of Fungal Pigments As Potential Aromatase Inhibitors”. Bangladesh Journal of Pharmacology, vol. 9, no. 4, Nov. 2014, pp. 575-9, doi:10.3329/bjp.v9i4.20435.

Issue

Vol. 9 No. 4 (2014)

Section

Research Articles

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