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Paper   IPM / Biological Sciences / 15404
School of Biological Sciences
  Title:   Homology Modeling of 5-alpha-Reductase 2 Using Available Experimental Data
  Author(s):  Jamal Shamsara
  Status:   Published
  Journal: Computational Life Sciences
  Vol.:  https://doi.org/10.1007/s12539-017-0280-1
  Year:  2018
  Pages:   1-10
  Supported by:  IPM
5-Alpha-reductase 2 is an interesting pharmaceutical target for the treatment of several diseases, including prostate cancer, benign prostatic hyperplasia, male pattern baldness, acne, and hirsutism. One of the main approaches in computer aided drug design is structure-based drug discovery. However, the experimental 3D structure of 5-alpha-reductase 2 is not available at present. Therefore, a homology modeling method and molecular dynamics simulation were used to develop a reliable model of 5-alpha-reductase 2 for inhibitor pose prediction and virtual screening. Despite the low sequence identity between the target and template sequences, a useful 3D model of 5-alpha-reductase 2 was generated by the inclusion of experimental data.

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