GC-MS Screening of Adiantum lunulatum Burm. F Phytochemicals and Interaction with COX-2, TRPV1, and TRPC3 Proteins-bioinformatics Approach

Abstract

Background: The Adiantum lunulatum is a medicinally important pteridophyte used to treat inflammatory-related diseases. The phytochemical profile of this plant is poorly investigated. Objective: Here, we screened the nonpolar phytochemicals and their interactions with cyclooxygenase 2 (COX-2) enzyme (inflammation), transient receptor potential cation channel V member 1 (TRPV1), and transient receptor potential channel 3 (TRPC3) receptors (pain). Methods: The identification and molecular docking analysis used gas chromatography-mass spectrometry (GC-MS), AutoDock Vina, and BIOVIA discovery studio visualizer 2020. The online computer tools Swiss ADME and admetSAR predicted these compounds' bioavailability and toxicity. Results: GC-MS analysis detected the 12 different compounds. Five compounds with high similarity to mass spectrum were selected for molecular docking. This includes 2, 4 di-tert-butylphenol; n-hexadecanoic acid (palmitic acid); 2 pentadecanone, 6, 10, 14-trimethyl-; Quinoline 1, 2 dihydro 2, 2, 4 trimethyl and 3, 7, 11, 15-tetramethyl hexadec 2-en-1-yl acetate. These compounds showed interaction with the binding pocket of COX-2, TRPV1, and TRPC3 proteins. This interaction with enzyme and receptor activity causes a reduction in inflammatory pathogenesis. Conclusion: This study enhances our fundamental knowledge of biologically important volatile phytochemicals in Adiantum lunulatum dichloromethane extract and its possible effects in reducing inflammatory responses.