In Vitro Activity and Atom Pair Fingerprint Analysis of Potent Hits from Malaria Box against <i>Staphylococcus aureus</i> Isolated from Cows with Clinical Mastitis
<i>Staphylococcus aureus</i> (<i>S. aureus</i>) is one of the most prevalent contagious bacterial pathogens causing clinical bovine mastitis. In the present study, plate (A), which consists of 80 compounds (40 drug-like and 40 probe-like), was assessed from the Malaria Box ag...
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| Format: | Article |
| Language: | English |
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MDPI AG
2023-12-01
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| Series: | Dairy |
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| Online Access: | https://www.mdpi.com/2624-862X/4/4/49 |
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| author | Ayat Mansour Rasha Elkenany Amal Awad Mohamed Abdo Rizk |
| author_facet | Ayat Mansour Rasha Elkenany Amal Awad Mohamed Abdo Rizk |
| author_sort | Ayat Mansour |
| collection | DOAJ |
| description | <i>Staphylococcus aureus</i> (<i>S. aureus</i>) is one of the most prevalent contagious bacterial pathogens causing clinical bovine mastitis. In the present study, plate (A), which consists of 80 compounds (40 drug-like and 40 probe-like), was assessed from the Malaria Box against the in vitro growth of <i>S. aureus</i> isolated from cows naturally infected with <i>S. aureus</i>. Anti-<i>Staphylococcus aureus</i> medications that are newer and more potent than those that have been used previously were discovered. Bioinformatics analysis for the potent identified hits was performed. Three compounds—two probe-like and one drug-like—showed strong inhibitory action against <i>S. aureus</i> growth in vitro. Among these hits, MMV665941 exhibited the highest minimum inhibitory concentration value of 0.0078. Combination therapy was carried out using the most potent anti-<i>S. aureus</i> medication, MMV665941, and the traditionally used anti-<i>S. aureus</i> drug, amoxicillin/clavulanate (Augmentin 625<sup>®</sup>). The atom pair fingerprint (APfp) analysis revealed that MMV665941 and Augmentin showed maximum structural similarity. Based on the results obtained, it can be concluded that the Medicines for Malaria Venture Box has a wealth of potential anti-S. <i>aureus</i> candidates. |
| first_indexed | 2024-03-08T20:51:31Z |
| format | Article |
| id | doaj.art-277947e2522140ee99b61844558a7646 |
| institution | Directory Open Access Journal |
| issn | 2624-862X |
| language | English |
| last_indexed | 2024-03-08T20:51:31Z |
| publishDate | 2023-12-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Dairy |
| spelling | doaj.art-277947e2522140ee99b61844558a76462023-12-22T14:02:34ZengMDPI AGDairy2624-862X2023-12-014472273410.3390/dairy4040049In Vitro Activity and Atom Pair Fingerprint Analysis of Potent Hits from Malaria Box against <i>Staphylococcus aureus</i> Isolated from Cows with Clinical MastitisAyat Mansour0Rasha Elkenany1Amal Awad2Mohamed Abdo Rizk3Department of Bacteriology, Mycology and Immunology, Faculty of Veterinary Medicine, Mansoura University, Mansoura 35516, EgyptDepartment of Bacteriology, Mycology and Immunology, Faculty of Veterinary Medicine, Mansoura University, Mansoura 35516, EgyptDepartment of Bacteriology, Mycology and Immunology, Faculty of Veterinary Medicine, Mansoura University, Mansoura 35516, EgyptDepartment of Internal Medicine, Infectious and Fish Diseases, Faculty of Veterinary Medicine, Mansoura University, Mansoura 35516, Egypt<i>Staphylococcus aureus</i> (<i>S. aureus</i>) is one of the most prevalent contagious bacterial pathogens causing clinical bovine mastitis. In the present study, plate (A), which consists of 80 compounds (40 drug-like and 40 probe-like), was assessed from the Malaria Box against the in vitro growth of <i>S. aureus</i> isolated from cows naturally infected with <i>S. aureus</i>. Anti-<i>Staphylococcus aureus</i> medications that are newer and more potent than those that have been used previously were discovered. Bioinformatics analysis for the potent identified hits was performed. Three compounds—two probe-like and one drug-like—showed strong inhibitory action against <i>S. aureus</i> growth in vitro. Among these hits, MMV665941 exhibited the highest minimum inhibitory concentration value of 0.0078. Combination therapy was carried out using the most potent anti-<i>S. aureus</i> medication, MMV665941, and the traditionally used anti-<i>S. aureus</i> drug, amoxicillin/clavulanate (Augmentin 625<sup>®</sup>). The atom pair fingerprint (APfp) analysis revealed that MMV665941 and Augmentin showed maximum structural similarity. Based on the results obtained, it can be concluded that the Medicines for Malaria Venture Box has a wealth of potential anti-S. <i>aureus</i> candidates.https://www.mdpi.com/2624-862X/4/4/49<i>Staphylococcus aureus</i>MMV665941MMV001038MMV666021 |
| spellingShingle | Ayat Mansour Rasha Elkenany Amal Awad Mohamed Abdo Rizk In Vitro Activity and Atom Pair Fingerprint Analysis of Potent Hits from Malaria Box against <i>Staphylococcus aureus</i> Isolated from Cows with Clinical Mastitis Dairy <i>Staphylococcus aureus</i> MMV665941 MMV001038 MMV666021 |
| title | In Vitro Activity and Atom Pair Fingerprint Analysis of Potent Hits from Malaria Box against <i>Staphylococcus aureus</i> Isolated from Cows with Clinical Mastitis |
| title_full | In Vitro Activity and Atom Pair Fingerprint Analysis of Potent Hits from Malaria Box against <i>Staphylococcus aureus</i> Isolated from Cows with Clinical Mastitis |
| title_fullStr | In Vitro Activity and Atom Pair Fingerprint Analysis of Potent Hits from Malaria Box against <i>Staphylococcus aureus</i> Isolated from Cows with Clinical Mastitis |
| title_full_unstemmed | In Vitro Activity and Atom Pair Fingerprint Analysis of Potent Hits from Malaria Box against <i>Staphylococcus aureus</i> Isolated from Cows with Clinical Mastitis |
| title_short | In Vitro Activity and Atom Pair Fingerprint Analysis of Potent Hits from Malaria Box against <i>Staphylococcus aureus</i> Isolated from Cows with Clinical Mastitis |
| title_sort | in vitro activity and atom pair fingerprint analysis of potent hits from malaria box against i staphylococcus aureus i isolated from cows with clinical mastitis |
| topic | <i>Staphylococcus aureus</i> MMV665941 MMV001038 MMV666021 |
| url | https://www.mdpi.com/2624-862X/4/4/49 |
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