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Phytochemical discrimination of Pinus species based on GC–MS and ATR‐IR analyses and their impact on Helicobacter pylori
Author(s) -
Gad Haidy,
AlSayed Eman,
Ayoub Iriny
Publication year - 2021
Publication title -
phytochemical analysis
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.574
H-Index - 72
eISSN - 1099-1565
pISSN - 0958-0344
DOI - 10.1002/pca.3028
Subject(s) - chemistry , phytochemical , gas chromatography–mass spectrometry , pinus roxburghii , terpene , essential oil , terpenoid , pinene , in silico , phytochemistry , monoterpene , botany , biochemistry , food science , mass spectrometry , chromatography , organic chemistry , biology , gene
The leaves and cones of Pinus plants as well as their essential oils have been used in traditional medicine for the treatment of several ailments. Objectives Phytochemical discrimination of Pinus species and investigation of their anti ‐Helicobacter pylori activity in vitro and in silico . Materials and Methods Gas chromatography–mass spectrometry (GC–MS) and attenuated total reflectance infrared (ATR‐IR) metabolic profiling of the essential oils of Pinus species. Principal component analysis (PCA) and hierarchal cluster analysis (HCA) were applied for discrimination and segregation of Pinus species. Results GC–MS revealed the presence of 76 constituents, where monoterpenes represented the major class with the dominance of α ‐pinene (72%) followed by β ‐pinene (16%) for P. canariensis . β ‐Pinene was the dominant component in P. pinea (24%) followed by terpinolene (11%). α ‐Pinene (17%) and caryophyllene (12%) were the major components in P. halepensis , while, 3‐carene (33%) and α ‐pinene (17%) represented the major constituents of P. roxburghii oil. By applying PCA and HCA on GC–MS and ATR‐IR data analysis, ATR‐IR displayed much better discrimination for Pinus species. The pine oils showed promising inhibitory effects on Helicobacter pylori . Furthermore, in silico molecular modelling was carried out where the calculated free binding energies of phytochemicals identified ranged from −33.71 to −19.67 kcal/mol for urease and −41.18 to −16.57 kcal/mol for shikimate kinase. This suggests favourable binding of pine essential oil components to both enzymes, thus explaining their potential inhibitory activity on H. pylori . Conclusion GC–MS and ATR‐IR based metabolic analyses could discriminate between Pinus species. Pine essential oils can be used as promising therapeutic drugs to protect against H. pylori infection.