Chemical composition, antimicrobial, and antioxidant properties of essential oils from Artemisia herba-alba asso. and Artemisia huguetii caball. from Morocco: in vitro and in silico evaluation.
Mohamed El Ouardi, Aziz Drioiche, Fadoua El Makhoukhi, Jamal Mabrouki, Mohammed Hakmi, Omkulthom Al Kamaly, Bshra A Alsfouk, Brahim Eddamsyry, Hamid Khamar, Touriya Zair, Mohammed Alaoui El Belghiti
{"title":"Chemical composition, antimicrobial, and antioxidant properties of essential oils from <i>Artemisia herba-alba</i> asso. and <i>Artemisia huguetii</i> caball. from Morocco: <i>in vitro</i> and <i>in silico</i> evaluation.","authors":"Mohamed El Ouardi, Aziz Drioiche, Fadoua El Makhoukhi, Jamal Mabrouki, Mohammed Hakmi, Omkulthom Al Kamaly, Bshra A Alsfouk, Brahim Eddamsyry, Hamid Khamar, Touriya Zair, Mohammed Alaoui El Belghiti","doi":"10.3389/fchem.2024.1456684","DOIUrl":null,"url":null,"abstract":"<p><strong>Introduction: </strong>Morocco is home to a remarkable diversity of flora, including several species from the Artemisia genus. This study aims to thoroughly examine the chemical composition of essential oils derived from Artemisia species and assess their antibacterial and antioxidant properties through in vitro experiments and in silico simulations.</p><p><strong>Methods: </strong>Samples of Artemisia herba-alba Asso. were collected from Boulemane and Ifrane in Morocco, while Artemisia huguetii Caball. was sampled from Tata, representing regions of the Central Middle Atlas and Western Anti-Atlas. Essential oils were extracted using hydrodistillation, and their chemical composition was analyzed by gas chromatography-mass spectrometry (GC-MS). Antibacterial and antifungal activities were evaluated, and antioxidant properties were assessed using the DPPH assay. In silico predictions of antibacterial and antioxidant activities were performed using computational models.</p><p><strong>Results: </strong>The extraction yields varied depending on the geographical origin, ranging from 1.54% to 2.78%. GC-MS analysis revealed significant differences in the chemical composition of the oils from different Artemisia species and regions, with a notable prevalence of oxygenated monoterpenes. Specifically, the oil from Boulemane was rich in thujone, the oil from Ifrane was predominantly composed of camphor, and the oil from Tata contained both camphor and thujone. The oils exhibited stronger antifungal than antibacterial properties, with Enterobacter cloacae strains showing high sensitivity, with minimum inhibitory concentrations (MIC) of approximately 12.5 mg/mL. The Boulemane oil of A. herba-alba displayed the highest antioxidant activity, effectively inhibiting DPPH at a concentration of 13.501 μg/mL.</p><p><strong>Discussion: </strong>The in silico simulations predicted that the primary compounds in these essential oils, such as davanone, eucalyptol, camphor, and thujone, would exhibit potent antibacterial and antioxidant properties. These compounds were found to have favorable ADMET characteristics, including good blood-brain barrier permeability, gastrointestinal absorption, and skin penetration. Molecular docking studies revealed strong interactions between these compounds and key target proteins, such as NADPH-dependent catalase and dihydrofolate reductase. The stability of the protein-ligand complexes was confirmed by molecular dynamics, with davanone showing a significant impact. Overall, this study provides a comprehensive understanding of the biological potential of Artemisia essential oils, highlighting davanone as a promising molecule for medicinal or pharmaceutical applications.</p>","PeriodicalId":12421,"journal":{"name":"Frontiers in Chemistry","volume":"12 ","pages":"1456684"},"PeriodicalIF":3.8000,"publicationDate":"2024-12-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11663643/pdf/","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Frontiers in Chemistry","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.3389/fchem.2024.1456684","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"2024/1/1 0:00:00","PubModel":"eCollection","JCR":"Q2","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0
Abstract
Introduction: Morocco is home to a remarkable diversity of flora, including several species from the Artemisia genus. This study aims to thoroughly examine the chemical composition of essential oils derived from Artemisia species and assess their antibacterial and antioxidant properties through in vitro experiments and in silico simulations.
Methods: Samples of Artemisia herba-alba Asso. were collected from Boulemane and Ifrane in Morocco, while Artemisia huguetii Caball. was sampled from Tata, representing regions of the Central Middle Atlas and Western Anti-Atlas. Essential oils were extracted using hydrodistillation, and their chemical composition was analyzed by gas chromatography-mass spectrometry (GC-MS). Antibacterial and antifungal activities were evaluated, and antioxidant properties were assessed using the DPPH assay. In silico predictions of antibacterial and antioxidant activities were performed using computational models.
Results: The extraction yields varied depending on the geographical origin, ranging from 1.54% to 2.78%. GC-MS analysis revealed significant differences in the chemical composition of the oils from different Artemisia species and regions, with a notable prevalence of oxygenated monoterpenes. Specifically, the oil from Boulemane was rich in thujone, the oil from Ifrane was predominantly composed of camphor, and the oil from Tata contained both camphor and thujone. The oils exhibited stronger antifungal than antibacterial properties, with Enterobacter cloacae strains showing high sensitivity, with minimum inhibitory concentrations (MIC) of approximately 12.5 mg/mL. The Boulemane oil of A. herba-alba displayed the highest antioxidant activity, effectively inhibiting DPPH at a concentration of 13.501 μg/mL.
Discussion: The in silico simulations predicted that the primary compounds in these essential oils, such as davanone, eucalyptol, camphor, and thujone, would exhibit potent antibacterial and antioxidant properties. These compounds were found to have favorable ADMET characteristics, including good blood-brain barrier permeability, gastrointestinal absorption, and skin penetration. Molecular docking studies revealed strong interactions between these compounds and key target proteins, such as NADPH-dependent catalase and dihydrofolate reductase. The stability of the protein-ligand complexes was confirmed by molecular dynamics, with davanone showing a significant impact. Overall, this study provides a comprehensive understanding of the biological potential of Artemisia essential oils, highlighting davanone as a promising molecule for medicinal or pharmaceutical applications.
期刊介绍：
Frontiers in Chemistry is a high visiblity and quality journal, publishing rigorously peer-reviewed research across the chemical sciences. Field Chief Editor Steve Suib at the University of Connecticut is supported by an outstanding Editorial Board of international researchers. This multidisciplinary open-access journal is at the forefront of disseminating and communicating scientific knowledge and impactful discoveries to academics, industry leaders and the public worldwide.
Chemistry is a branch of science that is linked to all other main fields of research. The omnipresence of Chemistry is apparent in our everyday lives from the electronic devices that we all use to communicate, to foods we eat, to our health and well-being, to the different forms of energy that we use. While there are many subtopics and specialties of Chemistry, the fundamental link in all these areas is how atoms, ions, and molecules come together and come apart in what some have come to call the “dance of life”.
All specialty sections of Frontiers in Chemistry are open-access with the goal of publishing outstanding research publications, review articles, commentaries, and ideas about various aspects of Chemistry. The past forms of publication often have specific subdisciplines, most commonly of analytical, inorganic, organic and physical chemistries, but these days those lines and boxes are quite blurry and the silos of those disciplines appear to be eroding. Chemistry is important to both fundamental and applied areas of research and manufacturing, and indeed the outlines of academic versus industrial research are also often artificial. Collaborative research across all specialty areas of Chemistry is highly encouraged and supported as we move forward. These are exciting times and the field of Chemistry is an important and significant contributor to our collective knowledge.
求助内容：
应助结果提醒方式：
京公网安备 11010802042870号
