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OJBTM
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
ABSTRACT
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.
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