2017
DOI: 10.2147/aabc.s138944
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Computational tool for optimizing the essential oils utilization in inhibiting the bacterial growth

Abstract: Day after day, the importance of relying on nature in many fields such as food, medical, pharmaceutical industries, and others is increasing. Essential oils (EOs) are considered as one of the most significant natural products for use as antimicrobials, antioxidants, antitumorals, and anti-inflammatories. Optimizing the usage of EOs is a big challenge faced by the scientific researchers because of the complexity of chemical composition of every EO, in addition to the difficulties to determine the best in inhibi… Show more

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Cited by 6 publications
(7 citation statements)
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References 20 publications
(21 reference statements)
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“…The most important advantage of WEBVS is unnecessity of manual data curation that is costly and time-consuming process. Although recent studies [Daynac2015, El-Attar2017] showed good performance of QCAR-based model at predicting antimicrobial activity of essential oils, they have limitations in collecting new training data. WEBVS consists of simple and automated processes with public literature data which is regularly updated, indicating that the classification model is easily constructed and updated.…”
Section: Discussionmentioning
confidence: 99%
“…The most important advantage of WEBVS is unnecessity of manual data curation that is costly and time-consuming process. Although recent studies [Daynac2015, El-Attar2017] showed good performance of QCAR-based model at predicting antimicrobial activity of essential oils, they have limitations in collecting new training data. WEBVS consists of simple and automated processes with public literature data which is regularly updated, indicating that the classification model is easily constructed and updated.…”
Section: Discussionmentioning
confidence: 99%
“…Investigations of structure–activity relations for the prediction of the bioactivity of essential oils from their chemical composition are scarce due to the experimental complexity of characterizing especially possible chemical interactions between their components . Some investigations about the toxicological activities of monoterpenoid compounds against arthropods revealed that the activities are dependent upon the nature and position of the functional groups and molecular configuration rather than volatility and molecular size. , …”
Section: Discussionmentioning
confidence: 99%
“…Investigations of structure− activity relations for the prediction of the bioactivity of essential oils from their chemical composition are scarce due to the experimental complexity of characterizing especially possible chemical interactions between their components. 36 Some investigations about the toxicological activities of monoterpenoid compounds against arthropods revealed that the activities are dependent upon the nature and position of the functional groups and molecular configuration rather than volatility and molecular size. 37,38 From the well-established idea on that, the variation of biological activity within a group of compounds or mixtures can be correlated with the variation of their respective structural and chemical features; herein, we applied techniques of molecular modeling to identify the molecular properties of the essential oils that can be used for explaining the average toxicological profile reported in this work.…”
Section: ■ Materials and Methodsmentioning
confidence: 99%
“…In another investigation study that used the computational models, a computational tool was developed to select EOs that have antimicrobial activities in relation to their effective compounds, but without complex laboratory analysis [ 178 ]. The authors underlined and justified their study, which can save money and time and enhance consistency of final products.…”
Section: Machine Learning Analysis In Support Of the Eos Usementioning
confidence: 99%