COMPUTATIONAL EXPLORATION OF ANNONA SENEGALENSISPHYTOCHEMICALS AS PROMISING ANTIVENIN AGENTS TARGETING SNAKEVENOM ENZYMES

Authors

  • M. Abdullahi Department of Pharmaceutical and Medicinal Chemistry, Ahmadu Bello University, Zaria 810107 Author
  • E. A. Ojochenemi Department of Pharmaceutical and Medicinal Chemistry, Ahmadu Bello University, Zaria 810107 Author
  • Y. Jimoh Department of Pharmaceutical and Medicinal Chemistry, Ahmadu Bello University, Zaria 810107 Author
  • U. Ndagi Africa Centre of Excellence for Mycotoxin and Food Safety, Federal University of Technology, Minna Author
  • A. N. Hamza Department of Pharmaceutical and Medicinal Chemistry, Ahmadu Bello University, Zaria 810107 Author
  • Z. G. Ibrahim Department of Clinical Pharmacology and Therapeutics, College of Medical Sciences, Abubakar Tafawa Balewa University, Bauchi Author

Keywords:

Annona senegalensis, Antivenin, Molecular docking, Phytochemicals, Snake venom, Computational chemistry, Drug discovery, Traditional medicine

Abstract

Snakebite envenomation poses a significant public health challenge, particularly in rural developing regions with
limited access to effective antivenoms. Annona senegalensis, a plant revered in traditional medicine, is recognized
for its potential antivenin properties. This study employs computational chemistry, utilizing tools such as AutoDock
Vina, to investigate the phytochemicals of A. senegalensis for their ability to inhibit venom enzymes from Naja
species. Twelve phytochemicals were screened using SwissADME for drug-likeness and Protox 3.0 for toxicity
profiles. Molecular docking simulations identified three promising candidates; kaempferol (Lig4), caffeic acid
(Lig6), and ellagic acid (Lig8) with superior binding affinities to key venom enzymes: Phospholipase A2 (Lig4: -
7.1, Lig6: -7.1, Lig8: -7.4 kcal/mol), Metalloprotease (Lig4: -8.2, Lig6: -7.5, Lig8: -8.6 kcal/mol), and Serine
Protease (Lig4: -8.5, Lig6: -6.9, Lig8: -6.9 kcal/mol), which drive venom-induced cytotoxicity and hemorrhage.
These findings substantiate the traditional use of A. senegalensis in folk medicine and suggest its phytochemicals
could serve as effective, accessible alternatives or complements to conventional antivenin therapies. Further in-vivo
studies are recommended to validate these results and explore the therapeutic potential of A. senegalensis
phytochemicals in snakebite management.

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Published

2025-09-25

Issue

Vol. 24 No. 2 (2025)

Section

Articles