In silico Evaluation
of Phytochemicals as Inhibitors of Snake Venom Toxins
Sivaramakumar Navanita, Dugar Neeru, Palanimuthu Vasanth Raj, Karri Veera Venkata
Satyanarayana Reddy and Raman Rajeshkumar
Res. J. Chem. Environ.; Vol. 29(8); 30-35;
doi: https://doi.org/10.25303/298rjce030035; (2025)
Abstract
Ophitoxaemia, known as snake bite envenomation, is a significant global health challenge
in tropical and subtropical regions. Leading causes for snake bite mortality and
morbidity include inadequate healthcare facilities in rural areas, transportation,
cost of anti-venom, insufficient availability and delayed administration of antivenom
in rural areas. This study aims to perform in silico molecular docking and toxicity
evaluations as preliminary investigations to formulate an emergency drug that could
extend the lifespan of snake bite victims by serving as a safeguard until further
treatment. Snake venom is a cocktail of enzymes classified as toxins responsible
for causing pathological conditions from tissue damage to paralysis. Molecular docking
studies were performed by targeting snake venom toxins including phospholipase A2
(PDB ID: 1SXK), snake venom metalloprotease (PDB ID: 2E3X), snake venom serine protease
(PDB ID: 1OP2), three-finger toxin (PDB ID: 3VTS) and L-amino acid oxidase (PDB
ID: 5TS5), using major phytoconstituents from Piper longum through Schrödinger software
and to estimate phytoconstituents pharmacokinetic profile.
The docking scores ranged from -1.73 to -6.51 indicating a significant binding towards
the toxins. India’s rich heritage in medicinal plants and traditional knowledge,
combined with the limitations of current anti-snake venom treatments, underscores
the potential of isolated phytoconstituents as inhibitors. Computational tools offer
a promising approach to discovering lead molecules derived from traditional remedies,
bridging folklore.
