Molecular docking analysis of modified gedunin from neem with snake venom enzymes.

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.