Screening and Molecular Docking of Bioactive Metabolites of the Red Sea Sponge <i>Callyspongia siphonella</i> as Potential Antimicrobial Agents
Marine sponges create a wide range of bioactive secondary metabolites, as documented throughout the year. Several bioactive secondary metabolites were isolated from different members of <i>Callyspongia siphonella</i> species. This study aimed for isolation and structural elucidation of m...
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| Format: | Article |
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MDPI AG
2022-11-01
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| Series: | Antibiotics |
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| Online Access: | https://www.mdpi.com/2079-6382/11/12/1682 |
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| author | Arafa Musa Mohamed A. Abdelgawad Mohamed E. Shaker Ahmed H. El-Ghorab Della Grace Thomas Parambi Ahmed A. Hamed Ahmed M. Sayed Hossam M. Hassan Mahmoud A. Aboseada |
| author_facet | Arafa Musa Mohamed A. Abdelgawad Mohamed E. Shaker Ahmed H. El-Ghorab Della Grace Thomas Parambi Ahmed A. Hamed Ahmed M. Sayed Hossam M. Hassan Mahmoud A. Aboseada |
| author_sort | Arafa Musa |
| collection | DOAJ |
| description | Marine sponges create a wide range of bioactive secondary metabolites, as documented throughout the year. Several bioactive secondary metabolites were isolated from different members of <i>Callyspongia siphonella</i> species. This study aimed for isolation and structural elucidation of major metabolites in order to investigate their diverse bioactivities such as antimicrobial and anti-biofilm activities. Afterwards, a molecular docking study was conducted, searching for the possible mechanistic pathway of the most bioactive metabolites. Extraction, fractionation, and metabolomics analysis of different fractions was performed in order to obtain complete chemical profile. Moreover, in vitro assessment of different bioactivities was performed, using recent techniques. Additionally, purification, structural elucidation of high features using recent chromatographic and spectroscopic techniques was established. Finally, AutoDock Vina software was used for the Pharmacophore-based docking-based analysis. As a result, DCM (dichloromethane) fraction exerted the best antibacterial activity using disc diffusion method; particularly against <i>S. aureus</i> with an inhibition zone of 6.6 mm. Compound <b>11</b> displayed a considerable activity against both MRSA (Methicillin-resistant <i>Staphyllococcus aureus</i>) and <i>Staphyllococcus aureus</i> with inhibition ratios of 50.37 and 60.90%, respectively. Concerning anti-biofilm activity, compounds <b>1</b> and <b>2</b> displayed powerful activity with inhibition ratios ranging from 39.37% to 70.98%. Pharmacophore-based docking-based analysis suggested elongation factor G (EF-G) to be a probable target for compound <b>11</b> (siphonellinol C) that showed the best <i>in vitro</i> antibacterial activity, offering unexplored potential for new drugs and treatment candidates. |
| first_indexed | 2024-03-09T17:23:56Z |
| format | Article |
| id | doaj.art-5856bf6fb884466c8862d7a86ff26c84 |
| institution | Directory Open Access Journal |
| issn | 2079-6382 |
| language | English |
| last_indexed | 2024-03-09T17:23:56Z |
| publishDate | 2022-11-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Antibiotics |
| spelling | doaj.art-5856bf6fb884466c8862d7a86ff26c842023-11-24T12:52:35ZengMDPI AGAntibiotics2079-63822022-11-011112168210.3390/antibiotics11121682Screening and Molecular Docking of Bioactive Metabolites of the Red Sea Sponge <i>Callyspongia siphonella</i> as Potential Antimicrobial AgentsArafa Musa0Mohamed A. Abdelgawad1Mohamed E. Shaker2Ahmed H. El-Ghorab3Della Grace Thomas Parambi4Ahmed A. Hamed5Ahmed M. Sayed6Hossam M. Hassan7Mahmoud A. Aboseada8Department of Pharmacognosy, College of Pharmacy, Jouf University, Sakaka 72341, Aljouf, Saudi ArabiaDepartment of Pharmaceutical Chemistry, College of Pharmacy, Jouf University, Sakaka 72341, Aljouf, Saudi ArabiaDepartment of Pharmacology, College of Pharmacy, Jouf University, Sakaka 72341, Aljouf, Saudi ArabiaDepartment of Chemistry, College of Science, Jouf University, Sakaka 72341, Aljouf, Saudi ArabiaDepartment of Pharmaceutical Chemistry, College of Pharmacy, Jouf University, Sakaka 72341, Aljouf, Saudi ArabiaNational Research Centre, Microbial Chemistry Department, 33 El-Buhouth Street, Dokki, Giza 12622, EgyptDepartment of Pharmacognosy, Faculty of Pharmacy, Nahda University, Beni-Suef 62513, EgyptDepartment of Pharmacognosy, Faculty of Pharmacy, Beni-Suef University, Beni-Suef 62513, EgyptDepartment of Pharmacognosy, Faculty of Pharmacy, Nahda University, Beni-Suef 62513, EgyptMarine sponges create a wide range of bioactive secondary metabolites, as documented throughout the year. Several bioactive secondary metabolites were isolated from different members of <i>Callyspongia siphonella</i> species. This study aimed for isolation and structural elucidation of major metabolites in order to investigate their diverse bioactivities such as antimicrobial and anti-biofilm activities. Afterwards, a molecular docking study was conducted, searching for the possible mechanistic pathway of the most bioactive metabolites. Extraction, fractionation, and metabolomics analysis of different fractions was performed in order to obtain complete chemical profile. Moreover, in vitro assessment of different bioactivities was performed, using recent techniques. Additionally, purification, structural elucidation of high features using recent chromatographic and spectroscopic techniques was established. Finally, AutoDock Vina software was used for the Pharmacophore-based docking-based analysis. As a result, DCM (dichloromethane) fraction exerted the best antibacterial activity using disc diffusion method; particularly against <i>S. aureus</i> with an inhibition zone of 6.6 mm. Compound <b>11</b> displayed a considerable activity against both MRSA (Methicillin-resistant <i>Staphyllococcus aureus</i>) and <i>Staphyllococcus aureus</i> with inhibition ratios of 50.37 and 60.90%, respectively. Concerning anti-biofilm activity, compounds <b>1</b> and <b>2</b> displayed powerful activity with inhibition ratios ranging from 39.37% to 70.98%. Pharmacophore-based docking-based analysis suggested elongation factor G (EF-G) to be a probable target for compound <b>11</b> (siphonellinol C) that showed the best <i>in vitro</i> antibacterial activity, offering unexplored potential for new drugs and treatment candidates.https://www.mdpi.com/2079-6382/11/12/1682marine sponges<i>Callyspongia siphonella</i>anti-biofilmantimicrobialmolecular dockingisolation |
| spellingShingle | Arafa Musa Mohamed A. Abdelgawad Mohamed E. Shaker Ahmed H. El-Ghorab Della Grace Thomas Parambi Ahmed A. Hamed Ahmed M. Sayed Hossam M. Hassan Mahmoud A. Aboseada Screening and Molecular Docking of Bioactive Metabolites of the Red Sea Sponge <i>Callyspongia siphonella</i> as Potential Antimicrobial Agents Antibiotics marine sponges <i>Callyspongia siphonella</i> anti-biofilm antimicrobial molecular docking isolation |
| title | Screening and Molecular Docking of Bioactive Metabolites of the Red Sea Sponge <i>Callyspongia siphonella</i> as Potential Antimicrobial Agents |
| title_full | Screening and Molecular Docking of Bioactive Metabolites of the Red Sea Sponge <i>Callyspongia siphonella</i> as Potential Antimicrobial Agents |
| title_fullStr | Screening and Molecular Docking of Bioactive Metabolites of the Red Sea Sponge <i>Callyspongia siphonella</i> as Potential Antimicrobial Agents |
| title_full_unstemmed | Screening and Molecular Docking of Bioactive Metabolites of the Red Sea Sponge <i>Callyspongia siphonella</i> as Potential Antimicrobial Agents |
| title_short | Screening and Molecular Docking of Bioactive Metabolites of the Red Sea Sponge <i>Callyspongia siphonella</i> as Potential Antimicrobial Agents |
| title_sort | screening and molecular docking of bioactive metabolites of the red sea sponge i callyspongia siphonella i as potential antimicrobial agents |
| topic | marine sponges <i>Callyspongia siphonella</i> anti-biofilm antimicrobial molecular docking isolation |
| url | https://www.mdpi.com/2079-6382/11/12/1682 |
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