Abstract

Trichophyton rubrum is the major causative organism of dermatophytosis. The methanolic extracts of Pimpinella anisum seed (PAS-ME) has shown anti-dermatophyte activity in in vitro. In the present study, the active compounds present in Pimpinella anisum seed-methanolic extracts was tentatively identified by liquid chromatography/electrospray ionization tandem mass spectrometry (LC-ESI/MS/MS). Further molecular docking analysis of these active compounds with Trichophyton rubrum proteins aspartate-β-semialdehyde dehydrogenase (ASADH) and sialidase was studied. liquid chromatography/electrospray ionization tandem mass spectrometry analysis revealed the presence of different class of compounds such as polyphenols, flavonoids, tannins, phenolic acids, phenolic acid derivative, fatty acids and lignan. In silico molecular docking analysis of these compounds with Trichophyton rubrum proteins aspartate-β-semialdehyde dehydrogenase revealed the top five compounds with lowest binding energy were phelligridin I (-10.1 kcal/mol), pectolinarin (-9.6 kcal/mol), fortunellin (-9.5 kcal/mol), epigallocatechin gallate (-9.4 kcal/mol) and kaempferol-3-O-glucuronide (KGR; -9.2 kcal/mol). In sialidase, the compounds phelligridin I (-10.6 kcal/mol), fortunellin (-9.5 kcal/mol), chicoric acid (-9.2 kcal/mol), Epigallocatechin gallate (-9.1 kcal/mol) and KGR (-8.6 kcal/mol) bound with lowest binding energy. All these compounds were found to orient in the active site forming interactions with amino acids involved in catalysis of these proteins. The proteins aspartate-β-semialdehyde dehydrogenase and sialidase (Kdnase) are considered important drug target of Trichophyton rubrum. In silico analysis has shown promising results hence, these compounds identified in the present study might be further studied for its anti-dermatophyte activity in in vitro. Also, the results from the present study clearly indicate that the active compounds present in Pimpinella anisum seed-methanolic extracts through its interaction with proteins present in Trichophyton rubrum might have shown anti-dermatophyte activity in vitro.