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

<i>Apamarga Ksharodaka,</i> an ayurvedic formulation made from the herb <i>Achyranthes aspera</i> 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 <i>Apamarga Ksharodaka</i> in wound management, highlighting Homovanillic acid and Biochanin A as key bioactive components.