In Silico Investigation of 2,3-Dihydrobenzofuran from Centella asiatica: A Possible Pioneer in the Management of Tetanus

Abstract

Objective: Tetanus toxin (TeNT) is a neuroprotein toxin, the most toxic known. They have three functional domains and are structurally similar. They possess an N-terminal catalytic section (light chain), an internal domain for heavy-chain translocation (HN domain), and a C-terminal receptor binding domain for the heavy chain (Hc domain or RBD). Tetanus, an acute nerve-affecting disease, is provoked by a toxin-producing bacterium called Clostridium tetani. This bacterium is environmental, Gram-positive, rod-shaped, spore-forming, and anaerobic. Therefore identifying phytocompounds from the aerial part of Centella asiatica that could potentially be used to treat tetanus is the objective of this study.

Methods: An in-silico assessment for tetanus treatment. Based on the aerial part of the plant, which has been marketed as a natural treatment for the condition, the phytocompounds of Centella asiatica have been thoroughly reviewed in this study. Selected compounds (mention compound name) were screened for pharmacology. Finally, using PyRx and Biovia to dock the chosen compound toward the intended protein, the screenings were finished.

Results: 2,3-Dihydrobenzofuran turned out to be the most effective ligand with the highest negative binding affinity for tetanus treatment.

Conclusion: Ideally, Centella asiatica would be suggested as a therapeutic target for future Tetanus in vitro research studies. Centella asiatica mitigates neurological disorders by diminishing inflammatory elements, rectifying aberrant expression of proteins associated with mitochondria, and maintaining equilibrium in oxidative stress levels. The herb is valued in the traditional systems of medicine for the treatment of various chronic disorders such as Alzheimer's diseases, varicose veins, duodenal ulcer, psoriasis, leprosy, certain eczemas, hypertonic scar, and keloids.