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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;

 

Email

*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

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.