Title: In silico analysis of enzyme involved in enrichment of citronella oil

Authors: Divya Sahu; Ashutosh Kumar; D.M. Pandey

Addresses: Department of Biotechnology, Birla Institute of Technology, Mesra, Ranchi 835215, Jharkhand, India. ' Department of Biotechnology, Birla Institute of Technology, Mesra, Ranchi 835215, Jharkhand, India. ' Department of Biotechnology, Birla Institute of Technology, Mesra, Ranchi 835215, Jharkhand, India

Abstract: Citronella oil is one of the essential oils obtained from Cymbopogon sp. having medicinally important aromatic chemicals (like citronellal, citronellol, hydroxy-citronellol and geraniol) exhibiting insecticidal, anti-oxidant and anti-inflammatory effects. Geraniol Dehydrogenase (GDH) is responsible for the degradation of Citronella oil. Therefore, we aimed to generate 3D structure of GDH and a potent specific GDH inhibitor by homology modelling, virtual screening of ligand database and molecular docking. Inhibitor model indicated strong binding affinity to the binding pocket of GDH and varying affinity for different ligands. Obtained structures will open the possibility of testing new inhibitor families, in addition to new substituent for the already known lead structures.

Keywords: citronella oil; GDH inhibitors; geraniol dehydrogenase; cinnamyl alcohol dehydrogenase; homology modelling; modeller; molecular docking; GLIDE; GEMDOCK; aromatic chemicals; inhibitor families; GDH structure; 3D modelling.

DOI: 10.1504/IJCBDD.2011.044395

International Journal of Computational Biology and Drug Design, 2011 Vol.4 No.4, pp.332 - 344

Received: 27 May 2011
Accepted: 12 Aug 2011
Published online: 24 Jan 2015 *

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