Phytochemical Analysis, Antioxidant, and Antimicrobial Activities of <i>Ducrosia flabellifolia:</i> A Combined Experimental and Computational Approaches
<i>Ducrosia flabellifolia</i> Boiss. is a rare desert plant known to be a promising source of bioactive compounds. In this paper, we report for the first time the phytochemical composition and biological activities of <i>D. flabellifolia</i> hydroalcoholic extract by using li...
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| Format: | Article |
| Language: | English |
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MDPI AG
2022-11-01
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| Series: | Antioxidants |
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| Online Access: | https://www.mdpi.com/2076-3921/11/11/2174 |
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| author | Mejdi Snoussi Iqrar Ahmad Abdullah M. A. Aljohani Harun Patel Mohammad A. Abdulhakeem Yasser S. Alhazmi Bektas Tepe Mohd Adnan Arif J. Siddiqui Cengiz Sarikurkcu Badraoui Riadh Vincenzo De Feo Mousa Alreshidi Emira Noumi |
| author_facet | Mejdi Snoussi Iqrar Ahmad Abdullah M. A. Aljohani Harun Patel Mohammad A. Abdulhakeem Yasser S. Alhazmi Bektas Tepe Mohd Adnan Arif J. Siddiqui Cengiz Sarikurkcu Badraoui Riadh Vincenzo De Feo Mousa Alreshidi Emira Noumi |
| author_sort | Mejdi Snoussi |
| collection | DOAJ |
| description | <i>Ducrosia flabellifolia</i> Boiss. is a rare desert plant known to be a promising source of bioactive compounds. In this paper, we report for the first time the phytochemical composition and biological activities of <i>D. flabellifolia</i> hydroalcoholic extract by using liquid chromatography–electrospray tandem mass spectrometry (ESI-MS/MS) technique. The results obtained showed the richness of the tested extract in phenols, tannins, and flavonoids. Twenty-three phytoconstituents were identified, represented mainly by chlorogenic acid, followed by ferulic acid, caffeic acid, and sinapic acid. The tested hydroalcoholic extract was able to inhibit the growth of all tested bacteria and yeast on agar Petri dishes at 3 mg/disc with mean growth inhibition zone ranging from 8.00 ± 0.00 mm for <i>Enterococcus cloacae</i> (<i>E. cloacae</i>) to 36.33 ± 0.58 mm for <i>Staphylococcus epidermidis</i>. Minimal inhibitory concentration ranged from 12.5 mg/mL to 200 mg/mL and the hydroalcoholic extract from <i>D. flabellifolia</i> exhibited a bacteriostatic and fungistatic character. In addition, <i>D. flabellifolia</i> hydroalcoholic extract possessed a good ability to scavenge different free radicals as compared to standard molecules. Molecular docking studies on the identified phyto-compounds in bacterial, fungal, and human peroxiredoxin 5 receptors were performed to corroborate the in vitro results, which revealed good binding profiles on the examined protein targets. A standard atomistic 100 ns dynamic simulation investigation was used to further evaluate the interaction stability of the promising phytocompounds, and the results showed conformational stability in the binding cavity. The obtained results highlighted the medicinal use of <i>D. flabellifolia</i> as source of bioactive compounds, as antioxidant, antibacterial, and antifungal agent. |
| first_indexed | 2024-03-09T19:19:27Z |
| format | Article |
| id | doaj.art-d4fd682f7f89459491739402aa19c147 |
| institution | Directory Open Access Journal |
| issn | 2076-3921 |
| language | English |
| last_indexed | 2024-03-09T19:19:27Z |
| publishDate | 2022-11-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Antioxidants |
| spelling | doaj.art-d4fd682f7f89459491739402aa19c1472023-11-24T03:30:24ZengMDPI AGAntioxidants2076-39212022-11-011111217410.3390/antiox11112174Phytochemical Analysis, Antioxidant, and Antimicrobial Activities of <i>Ducrosia flabellifolia:</i> A Combined Experimental and Computational ApproachesMejdi Snoussi0Iqrar Ahmad1Abdullah M. A. Aljohani2Harun Patel3Mohammad A. Abdulhakeem4Yasser S. Alhazmi5Bektas Tepe6Mohd Adnan7Arif J. Siddiqui8Cengiz Sarikurkcu9Badraoui Riadh10Vincenzo De Feo11Mousa Alreshidi12Emira Noumi13Department of Biology, College of Science, University of Hail, Ha’il 2440, Saudi ArabiaDivision of Computer Aided Drug Design, Department of Pharmaceutical Chemistry, R. C. Patel Institute of Pharmaceutical Education and Research, Shirpur 425405, Maharashtra, IndiaDepartment of Biology, College of Science, University of Hail, Ha’il 2440, Saudi ArabiaDivision of Computer Aided Drug Design, Department of Pharmaceutical Chemistry, R. C. Patel Institute of Pharmaceutical Education and Research, Shirpur 425405, Maharashtra, IndiaDepartment of Biology, College of Science, University of Hail, Ha’il 2440, Saudi ArabiaDepartment of Biology, College of Science, University of Hail, Ha’il 2440, Saudi ArabiaDepartment of Molecular Biology and Genetics, Faculty of Science and Literature, TR-79000 Kilis, TurkeyDepartment of Biology, College of Science, University of Hail, Ha’il 2440, Saudi ArabiaDepartment of Biology, College of Science, University of Hail, Ha’il 2440, Saudi ArabiaFaculty of Pharmacy, Afyonkarahisar Health Sciences University, TR-03100 Afyonkarahisar, TurkeyDepartment of Biology, College of Science, University of Hail, Ha’il 2440, Saudi ArabiaDepartment of Pharmacy, University of Salerno, Via Giovanni Paolo II, 132, Fisciano, 84084 Salerno, ItalyDepartment of Biology, College of Science, University of Hail, Ha’il 2440, Saudi ArabiaDepartment of Biology, College of Science, University of Hail, Ha’il 2440, Saudi Arabia<i>Ducrosia flabellifolia</i> Boiss. is a rare desert plant known to be a promising source of bioactive compounds. In this paper, we report for the first time the phytochemical composition and biological activities of <i>D. flabellifolia</i> hydroalcoholic extract by using liquid chromatography–electrospray tandem mass spectrometry (ESI-MS/MS) technique. The results obtained showed the richness of the tested extract in phenols, tannins, and flavonoids. Twenty-three phytoconstituents were identified, represented mainly by chlorogenic acid, followed by ferulic acid, caffeic acid, and sinapic acid. The tested hydroalcoholic extract was able to inhibit the growth of all tested bacteria and yeast on agar Petri dishes at 3 mg/disc with mean growth inhibition zone ranging from 8.00 ± 0.00 mm for <i>Enterococcus cloacae</i> (<i>E. cloacae</i>) to 36.33 ± 0.58 mm for <i>Staphylococcus epidermidis</i>. Minimal inhibitory concentration ranged from 12.5 mg/mL to 200 mg/mL and the hydroalcoholic extract from <i>D. flabellifolia</i> exhibited a bacteriostatic and fungistatic character. In addition, <i>D. flabellifolia</i> hydroalcoholic extract possessed a good ability to scavenge different free radicals as compared to standard molecules. Molecular docking studies on the identified phyto-compounds in bacterial, fungal, and human peroxiredoxin 5 receptors were performed to corroborate the in vitro results, which revealed good binding profiles on the examined protein targets. A standard atomistic 100 ns dynamic simulation investigation was used to further evaluate the interaction stability of the promising phytocompounds, and the results showed conformational stability in the binding cavity. The obtained results highlighted the medicinal use of <i>D. flabellifolia</i> as source of bioactive compounds, as antioxidant, antibacterial, and antifungal agent.https://www.mdpi.com/2076-3921/11/11/2174<i>Ducrosia flabellifolia</i>chemical compositionantioxidantantimicrobialmolecular dockingdynamic simulation |
| spellingShingle | Mejdi Snoussi Iqrar Ahmad Abdullah M. A. Aljohani Harun Patel Mohammad A. Abdulhakeem Yasser S. Alhazmi Bektas Tepe Mohd Adnan Arif J. Siddiqui Cengiz Sarikurkcu Badraoui Riadh Vincenzo De Feo Mousa Alreshidi Emira Noumi Phytochemical Analysis, Antioxidant, and Antimicrobial Activities of <i>Ducrosia flabellifolia:</i> A Combined Experimental and Computational Approaches Antioxidants <i>Ducrosia flabellifolia</i> chemical composition antioxidant antimicrobial molecular docking dynamic simulation |
| title | Phytochemical Analysis, Antioxidant, and Antimicrobial Activities of <i>Ducrosia flabellifolia:</i> A Combined Experimental and Computational Approaches |
| title_full | Phytochemical Analysis, Antioxidant, and Antimicrobial Activities of <i>Ducrosia flabellifolia:</i> A Combined Experimental and Computational Approaches |
| title_fullStr | Phytochemical Analysis, Antioxidant, and Antimicrobial Activities of <i>Ducrosia flabellifolia:</i> A Combined Experimental and Computational Approaches |
| title_full_unstemmed | Phytochemical Analysis, Antioxidant, and Antimicrobial Activities of <i>Ducrosia flabellifolia:</i> A Combined Experimental and Computational Approaches |
| title_short | Phytochemical Analysis, Antioxidant, and Antimicrobial Activities of <i>Ducrosia flabellifolia:</i> A Combined Experimental and Computational Approaches |
| title_sort | phytochemical analysis antioxidant and antimicrobial activities of i ducrosia flabellifolia i a combined experimental and computational approaches |
| topic | <i>Ducrosia flabellifolia</i> chemical composition antioxidant antimicrobial molecular docking dynamic simulation |
| url | https://www.mdpi.com/2076-3921/11/11/2174 |
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