High resolution-mass spectrometry (hR-MS) profiling of Apamarga Ksharodaka (herbal alkaline water from Achyranthes aspera Linn.) and computational screening of bioactive phytochemicals for wound healing applications.

Abstract

Apamarga Ksharodaka, an ayurvedic formulation made from the herb Achyranthes aspera Linn, is renowned for its wound healing properties. This study aimed to evaluate its wound-healing activity through in-vitro and in-silico methods. High-Resolution Mass Spectrometry (HR-MS) was used to analyse the phytochemical composition, identifying 25 compounds. These were screened for wound-healing potential using literature and bioinformatics databases. Molecular docking studies were conducted on six wound-progressing receptors (Interleukin-1 Receptor, Peroxisome Proliferator-Activated Receptor Gamma, Tumour Necrosis Factor, Proteinase-Activated Receptor 1, Angiotensin II Type 1 Receptor, and Endothelin Receptors) using CB-Dock software, visualising interactions in Chimaera and Biovia Discovery Studio. Among the identified compounds, Homovanillic acid and Biochanin A demonstrated significant binding affinities to these targets, with Biochanin A showing the highest affinity (-8.3 to -9 kcal/mol). These findings confirm the efficacy of Apamarga Ksharodaka in wound management, highlighting Homovanillic acid and Biochanin A as key bioactive components.