GC-MS and Molecular Docking Analyses of Phytoconstituents from the Plant Tephrosia purpurea

Abstract

Introduction: Medicinal plants are extremely useful assets in the development of novel medications and plant-derived treatments. The use of herbs in the treatment of chronic and acute diseases, as well as a wide range of ailments and issues, including cardiovascular disease, depression, inflammation, and other conditions. According to the prior ethnobotanical study, Tephrosia purpurea has healing capabilities for external wounds, kidneys, liver, spleen, and blood-related disorders.

Objectives: This study aimed to explore the phytochemical present in the plant extract of Tephrosia purpurea and the binding affinity of the anti-inflammatory activity of that compound by the In-silico molecular docking method.

Methods: A continuous hot extraction process was performed on 100 grams of shade-dried coarse powder obtained from the aerial part. The analysis using Agilent 5977 MSD technology was performed for GC-MS. Molecular docking was performed utilizing the phytochemicals found from the gas chromatography-mass spectrometry (GC-MS) study of TPP and TPE. The protein structures used for molecular docking include cyclooxygenase-2, 5-Lipoxygenase, PDE4, and Human peroxiredoxin 5.

Results: GC-MS analysis of TP petroleum ether extract identified 10 phytoconstituents among these four compounds were major compounds.; 9,12,15-Octadecatrienoic acid, (Z, Z, Z)- (41.79); n-Hexadecanoic acid (39.74); Phytol (9.03); and 2-Benzoylamino-3-(p-tolyl-)-N, N-dimethyl-propenamide (3.22). GC-MS ethanolic extract of TP revealed 11 phytoconstituents and from these four major components; Trimethylsilyl (5E,13E)-9,11,15-tris[(trimethylsilyl) oxy] prosta-5,13-dien-1-oate # (65.24); Phytol (23.38); 25-Norisopropyl-9,19-cyclolanostan-22- en-24-one,3-acetoxy-24-phenyl-4,4,14- trimethyl (5.54); Pregnane-12,18,20-triol, 18,20-isopropylidene-3,3-ethylenedioxy (2.19). The docking score analysis indicated that all ligands exhibited activity within a range of -4.5 to -16.2 kcal/mol against Cox-2, -4.4 to -13.5 kcal/mol against 5LOX, -3.7 to -16.3 kcal/mol against PDE4, and -3.6 to -12.1 kcal/mol against HP5.  The compounds Pregnane-12,18,20-triol, 18,20-isopropylidene-3,3-ethylenedioxy; 25-Norisopropyl-9,19-cyclolanostan-22-en-24-one,3-acetoxy-24-phenyl-4,4,14-trimethyl; and 7,8,12-Tri-O-acetyl-3-desoxy-ingol-3-one have possessed highest docking score against the protein Cox-2, 5LOX, PDE4, and HP5.

Conclusions: The plant might serve to make drugs that are useful for a wide range of diseases. To figure out what biological effects it has, more study is needed.