Title
Molecular docking analysis of modified gedunin from neem with snake venom enzymes
Authors
Priya Dagar & Abha Mishra*
Affiliation
Department of Biochemical Engineering, IIT (BHU), UP State, Varanasi - 221005, India;
*Corresponding author; Abha Mishra – Phone: +91:9453048441, abham.bce@itbhu.ac.in; abhamishra1495@gmail.com; Priya Dagar - priyadagar.rs.bce18@itbhu.ac.in
Article Type
Research Article
Date
Received July 30, 2021; Revised September 15, 2021; Accepted September 15, 2021, Published September 30, 2021
Abstract
Snakebites are a problem due to the increasing number of deaths and permanent disabilities. There is currently a shortage of antidotes for snakebite. The existing antibody antidote, produced from horse/sheep plasma/sera is expensive, species-dependent, and causes fatal side effects. Therefore, it is of interest use of natural flavonoid named gedunin from the Azadirachta indica (Neem) plant species to combat snakebites. Thus, we show the molecular docking analysis of gedunin (C26H31N2O6F) with enzymes (common in snake species) such as 5-nucleotidase, acetyl cholinesterase, L-aao, metalloproteinase, serine, thrombin and phospholipase A2. The modified gedunin in the enzyme pocket showed improved pharmacological properties for further consideration in combating snakebites.
Keywords
Gedunin, Inhibitors, Snake venom enzymes, plant metabolite
Citation
Dagar & Mishra, Bioinformation 17(9): 776-783 (2021)
Edited by
P Kangueane
ISSN
0973-2063
Publisher
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.
