QSRR Model for predicting retention indices of Satureja kitaibelii Wierzb. ex Heuff. essential oil composition

Aćimović, Milica; Pezo, Lato; Tešević, Vele; Čabarkapa, Ivana; Todosijević, Marina

doi:10.1016/j.indcrop.2020.112752

Cited by 30 publications

(20 citation statements)

References 29 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…More details regarding the descriptors could be studied in the Handbook of Molecular Descriptors [30]. The observed data were randomly separated to 70%, 15%, and 15% of data used for training, testing, and validations, respectively [31,32]. ANN calculations were executed with Statistica10.…”

Section: Artificial Neural Network (Ann)mentioning

confidence: 99%

Helichrysum italicum (Roth) G. Don Essential Oil from Serbia: Chemical Composition, Classification and Biological Activity—May It Be a Suitable New Crop for Serbia?

et al. 2021

Self Cite

View full text Add to dashboard Cite

H. italicum essential oil (EO) is one of the most popular ingredients utilized by the cosmetic industry, and it is also used as natural antioxidant and as a value-added ingredient in food products. The chemical composition of the EO H. italicum cultivated in Serbia was analyzed by gas chromatography–mass spectrometry. The quantitative structure–retention relationship was used to predict the retention indices of the EO constituents acquired by GC-MS data, applying five molecular descriptors selected by factor analysis and a genetic algorithm. Also, antimicrobial activity, and biological activity by four common antioxidant tests (DPPH and ABTS assays, reducing power, and β-carotene bleaching test), and in vitro antihyperglycemic and anti-inflammatory capacities were evaluated. A total of 70 EO constituents were detected, of which 17 (8.5%) could not be identified. The H. italicum EO in this study belonged to γ-curcumene chemotype. The coefficients of determination reached the value of 0.964, demonstrating that this model could be used for prediction purposes. All applied tests showed that H. italicum EO possesses good biological activity and an interesting chemical composition. Therefore, the EO of H. italicum grown in Serbia has a potential to be used in food, cosmetic, and pharmaceutical products.

show abstract

Section: Artificial Neural Network (Ann)mentioning

confidence: 99%

Helichrysum italicum (Roth) G. Don Essential Oil from Serbia: Chemical Composition, Classification and Biological Activity—May It Be a Suitable New Crop for Serbia?

et al. 2021

Self Cite

View full text Add to dashboard Cite

show abstract

“…In order to calculate the molecular descriptors, the PaDel-descriptor was used in this investigation. Due to a great amount of data that was obtained, it was required to select the most important set of descriptors to build the adequate model which would be able to predict the RIs [ 55 ]. The factor analysis was done before the GA calculation, and only ca.…”

Section: Resultsmentioning

confidence: 99%

“…Statistical models that quantify the relation between the structure of molecules and their chromatographic RIs were represented by the quantitative structure retention relationship (QSRR) model [ 58 , 64 ]. Numerous publications related to the QSRR analysis in plants from Lamiaceae family could be found in the literature: Thymus vulgaris [ 65 ], T. serpyllum [ 66 ], Satureja kitaibelii [ 55 ], Salvia officinalis [ 67 ], as well as Stachys sp. [ 68 ].…”

Section: Discussionmentioning

confidence: 99%

Chemical Characterization of Marrubium vulgare Volatiles from Serbia

Aćimović

Ivanović

Simić

et al. 2021

Plants

Self Cite

View full text Add to dashboard Cite

Marrubium vulgare is a cosmopolitan medicinal plant from the Lamiaceae family, which produces structurally highly diverse groups of secondary metabolites. A total of 160 compounds were determined in the volatiles from Serbia during two investigated years (2019 and 2020). The main components were E-caryophyllene, followed by germacrene D, α-humulene and α-copaene. All these compounds are from sesquiterpene hydrocarbons class which was dominant in both investigated years. This variation in volatiles composition could be a consequence of weather conditions, as in the case of other aromatic plants. According to the unrooted cluster tree with 37 samples of Marrubium sp. volatiles from literature and average values from this study, it could be said that there are several chemotypes: E-caryophyllene, β-bisabolene, α-pinene, β-farnesene, E-caryophyllene + caryophyllene oxide chemotype, and diverse (unclassified) chemotypes. However, occurring polymorphism could be consequence of adaptation to grow in different environment, especially ecological conditions such as humidity, temperature and altitude, as well as hybridization strongly affected the chemotypes. In addition, this paper aimed to obtain validated models for prediction of retention indices (RIs) of compounds isolated from M. vulgare volatiles. A total of 160 experimentally obtained RIs of volatile compounds was used to build the prediction models. The coefficients of determination were 0.956 and 0.964, demonstrating that these models could be used for predicting RIs, due to low prediction error and high r2.

show abstract

“…Gas chromatography–mass spectrometry (GC-MS) was performed using an HP 5890 coupled with an HP 5973 MSD fitted with an HP-5MS capillary column (conditions in detail described by Aćimović et al [ 101 ]). The components were identified based on their linear retention index relative to C8–C32 n-alkanes, in comparison with data reported in the literature (Wiley and NIST databases).…”

Section: Methodsmentioning

confidence: 99%

Chemical Characterization and Antibacterial Activity of Essential Oil of Medicinal Plants from Eastern Serbia

et al. 2020

Self Cite

View full text Add to dashboard Cite

The objective of this study was to evaluate wild growing Satureja kitaibelii, Thymus serpyllum, Origanum vulgare, Achillea millefolium and Achillea clypeolata with respect to their essential oil (EO) content, composition and antimicrobial activity. The five species were collected at Mt. Rtanj and the village of Sesalac, Eastern Serbia. The main EO constituents of Lamiaceae plants were p-cymene (24.4%), geraniol (63.4%) and germacrene D (21.5%) in Satureja kitaibelii, Thymus serpyllum and Origanum vulgare ssp. vulgare, respectively. A. millefolium EO had multiple constituents with major ones being camphor (9.8%), caryophyllene oxide (6.5%), terpinen-4-ol (6.3%) and 1,8-cineole (5.6%), while the main EO constituents of A. clypeolata were 1,8-cineole (45.1%) and camphor (18.2%). Antimicrobial testing of the EO showed that Staphylococcus aureus (Gram-positive) was more sensitive to all of the tested EOs than Escherichia coli (Gram-negative). S. kitaibelii EO showed the highest antimicrobial activity against both tested bacterial strains. This is the first study to characterize the EO composition and antimicrobial activity of these five medicinal species from Eastern Serbia in comparison with comprehensive literature data. The results can be utilized by the perfumery, cosmetics, food and pharmaceutical industries, but also for healing purposes in self-medication.

show abstract

QSRR Model for predicting retention indices of Satureja kitaibelii Wierzb. ex Heuff. essential oil composition

Cited by 30 publications

References 29 publications

Helichrysum italicum (Roth) G. Don Essential Oil from Serbia: Chemical Composition, Classification and Biological Activity—May It Be a Suitable New Crop for Serbia?

Helichrysum italicum (Roth) G. Don Essential Oil from Serbia: Chemical Composition, Classification and Biological Activity—May It Be a Suitable New Crop for Serbia?

Chemical Characterization of Marrubium vulgare Volatiles from Serbia

Chemical Characterization and Antibacterial Activity of Essential Oil of Medicinal Plants from Eastern Serbia

Contact Info

Product

Resources

About