Headspace SPME-GC-MS Analysis and in silico Molecular Docking Studies of Phytochemical Compounds Present in Houttuynia cordata Thunb

Aim The study aimed to identify the phytochemical constituents present in the leaves, stems, and roots of H. cordata and perform in silico molecular docking studies of selected common compounds present in all three parts. Materials and Methods The phytochemical components were investigated using the headspace solid-phase micro-extraction followed by gas chromatography-mass spectrometry and molecular docking was performed using Autodock Vina v.1.2.0. Results β-pinene was found to be the major compound present in stem (73.89%), leaves (66.46%) and roots (42.88%). Four category targets were used for in silico molecular docking of 14 common compounds found in leaves, roots, and stems. The present study showed that the compounds caryophyllene and dihydro-cis-alpha-copaene-8-ol had antibacterial, antioxidant, anti-cancer, and anti-inflammatory activities. Conclusion This work demonstrated the great utility of headspace SPME-GC-MS for the investigation of aromatic chemicals in a variety of edible and medicinal spices. With in silico molecular docking, we may look into the potential pharmacological activity of various volatile organic compounds present in H. cordata.