title: Molecular docking analysis of UniProtKB nitrate reductase enzyme with known natural flavonoids.
abstract: The functional inference of UniProtKB nitrate reductase enzyme (UniProtKB - P0AF33) through structural modeling is of interest in plant biology. Therefore, a homology model for UniProtKB variant of the enzyme was constructed using available data with the MODELER software tool. The model was further docked with five natural flavonoid structures such as hesperetin, naringenin, leucocyanidin, quercetin and hesperetin triacetate using the AUTODOCK (version 4.2) software tool. The structure aided molecular interactions of these flavonoids with nitrate reductase is documented in this study. The binding features (binding energy (ΔG) value, H bonds and docking score) hesperetin to the enzyme model is relatively high, satisfactory and notable. This data provides valuable insights to the relative binding of several naturally occurring flavonoids to nitrate reductase enzyme and its relevance in plant biology.
authors.affiliation: Department of Chemistry, University College of Science, Osmania University, Hyderabad, Telangana, India.
authors.forename: Ayub
authors.initials: A
authors.lastname: Shaik
authors.affiliation: Department of Sciences and Humanities, Matrusri Engineering College, Hyderabad, Telangana, India.
authors.forename: Vishnu
authors.initials: V
authors.lastname: Thumma
authors.affiliation: Department of Sciences and Humanities, Matrusri Engineering College, Hyderabad, Telangana, India.
authors.forename: Aruna Kumari
authors.initials: AK
authors.lastname: Kotha
authors.affiliation: Department of Sciences and Humanities, Matrusri Engineering College, Hyderabad, Telangana, India.
authors.forename: Sandhya
authors.initials: S
authors.lastname: Kramadhati
authors.affiliation: Department of Sciences and Humanities, Matrusri Engineering College, Hyderabad, Telangana, India.
authors.forename: Jalapathy
authors.initials: J
authors.lastname: Pochampally
authors.affiliation: Bioinformatics Division, Osmania University, Hyderabad,Telangana, India.
authors.forename: Seshagiri
authors.initials: S
authors.lastname: Bandi
keywords: Homology modeling; docking; natural flavonoids; nitrate reductase