title: In silico analysis of enzyme involved in enrichment of citronella oil.
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.
authors.affiliation: Department of Biotechnology, Birla Institute of Technology, Mesra, Ranchi, Jharkhand, India.
authors.forename: Divya
authors.initials: D
authors.lastname: Sahu
authors.forename: Ashutosh
authors.initials: A
authors.lastname: Kumar
authors.forename: D M
authors.initials: DM
authors.lastname: Pandey
mesh_terms: D000429:Alcohol Oxidoreductases / Q000037:antagonists & inhibitors / Q000737:chemistry* / Q000378:metabolism; D017076:Computer-Aided Design; D031743:Cymbopogon / Q000737:chemistry; D016208:Databases, Factual; D015195:Drug Design; D004791:Enzyme Inhibitors / Q000494:pharmacology*; D008024:Ligands; D008958:Models, Molecular; D010938:Plant Oils / Q000737:chemistry* / Q000302:isolation & purification / Q000378:metabolism; D011485:Protein Binding
chemical_list: D004791:Enzyme Inhibitors; D008024:Ligands; D010938:Plant Oils; D000429:Alcohol Oxidoreductases; C076730:citronella oil