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Online Journal of Bioinformatics©
Volume 20(3):182-193, 2019.
An in silico model for docking Finasteride to 5α-reductase.
Divya Sanganabhatla and Shyam Sunder R.
Department of Pharmacy, University College of Technology, Osmania University, Hyderabad, India
Sanganabhatla D, Shyam Sunder R., An in silico model for docking Finasteride to 5α-reductase, Onl J Bioinform., 20(3):182-193, 2019. Finasteride inhibits 5α-reductase and formation of dyhidro-testosterone, and thus is used to treat enlarged prostate or hair loss in men. We evaluate Finasteride as an effective 5α-reductase inhibitor In-silico. We generated a 3D model of 5α-reductase from Homo sapiens by reference protein 4X07 template with Modeller7v7 verified by Procheck and 3D graph. After energy minimization, 3D structures of 5α-reductase were compared with template for final model. Finasteride was constructed and optimized with Chemsketch for docking 5α-reductase with genetic optimization of ligand docking (GOLD) for binding orientations. We found TRP56 in 5α-reductase Homo sapiens to be involved in strong hydrogen bonding with Finasteride thus stabilizing the complex. Our results suggest that conserved amino-acid residues in 5α-reductase may maintain functional conformation and be involved in donor substrate binding. To the best of our knowledge TRP56 conserved in the domain may maintain structural integrity and/or hydrophobicity of the inhibitor-binding pocket.
Key words: 5α-reductase, modeling, molecular dynamics, Finasteride, docking studies.