BACK TO CONTENTS   |    PDF   |    PREVIOUS   |    NEXT


Title

Molecular docking analysis of UniProtKB nitrate reductase enzyme with known natural flavonoids

 

Authors

Ayub Shaik1, Vishnu Thumma2, Aruna Kumari Kotha2, Sandhya Kramadhati2, Jalapathy
Pochampally2, Seshagiri Bandi3*

 

Affiliation

1Department of Chemistry, University College of Science, Osmania University, Hyderabad, Telangana, India; 2 Department of Sciences and Humanities, Matrusri Engineering College, Hyderabad, Telangana, India; 3Bioinformatics Division, Osmania University, Hyderabad,
Telangana, India;

 

Email

 Seshagiri Bandi E-mail: giri.bandi@gmail.com

 

Article Type

Hypothesis

 

Date

Received October 21, 2016; Accepted November 11, 2016; Published December 27, 2016

 

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.

 

Keywords

Homology modeling, nitrate reductase, natural flavonoids, docking

 

Citation

Shaik et al. Bioinformation 12(12): 425-429 (2016)

 

Edited by

P Kangueane

 

ISSN

0973-2063

 

Publisher

Biomedical Informatics

 

License

This is an Open Access article which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. This is distributed under the terms of the Creative Commons Attribution License.