Investigation of antibacterial and antifungal properties of benzene sulfonamide derivatives by experimental and computational studies
This study investigates the antibacterial and antifungal properties of eight benzene sulfonamide derivatives synthesized and reported in our previous study using a combination of experimental and computational methods. In antimicrobial activity, the MIC values of all the eight tested compounds were...
Saved in:
| Main Authors: | , , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2024-12-01
|
| Series: | Chemical Physics Impact |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2667022424002561 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1846151793328783360 |
|---|---|
| author | Özge Kapısuz Mithun Rudrapal Ülküye Dudu Gül Sanket S. Rathod Mesut Işık Mustafa Durgun Johra Khan |
| author_facet | Özge Kapısuz Mithun Rudrapal Ülküye Dudu Gül Sanket S. Rathod Mesut Işık Mustafa Durgun Johra Khan |
| author_sort | Özge Kapısuz |
| collection | DOAJ |
| description | This study investigates the antibacterial and antifungal properties of eight benzene sulfonamide derivatives synthesized and reported in our previous study using a combination of experimental and computational methods. In antimicrobial activity, the MIC values of all the eight tested compounds were approximately 125.00 μg/mL against eight bacterial and three fungal strains. However, the compound 8 was found to exhibit remarkable activity (MIC=31.25 μg/mL) against E. faecalis (bacteria) and C. parapsilosis (fungi) compared to the MIC values of rest of the compounds. Results of in-silico drug-likeness and pharmacokinetic (ADMET) assessment reveal that all the title compounds met the compliance of criteria of drug-likeness rules and exhibited zero violations across. Results of docking study demonstrates that the compound 8 showed the highest binding affinity (-8.7 kcal/mol) among the compounds against S. aureus TyrRS, whereas against S. aureus DHFR, compound 2 exhibited the highest binding afinity of -8.5 kcal/mol. Among the compounds docked against C. albicans DHFR and C. albicans N-myristoyl transferase, compound 8 demonstrated the highest binding affinity of -8 kcal/mol and -8.9 kcal/mol, respectively. The results of antibacterial and antifungal experiments substantiate the predictions made by computational studies and provide empirical evidence of antibacterial and antifungal potential of the reported benzene sulfonamide derivatives. |
| format | Article |
| id | doaj-art-cd84d3efc0a940ce9081e924e6f0b1eb |
| institution | Kabale University |
| issn | 2667-0224 |
| language | English |
| publishDate | 2024-12-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Chemical Physics Impact |
| spelling | doaj-art-cd84d3efc0a940ce9081e924e6f0b1eb2024-11-27T05:03:36ZengElsevierChemical Physics Impact2667-02242024-12-019100712Investigation of antibacterial and antifungal properties of benzene sulfonamide derivatives by experimental and computational studiesÖzge Kapısuz0Mithun Rudrapal1Ülküye Dudu Gül2Sanket S. Rathod3Mesut Işık4Mustafa Durgun5Johra Khan6Department of Bioengineering, Graduate School of Education, Bilecik Seyh Edebali University, Bilecik, TurkeyDepartment of Pharmaceutical Sciences, School of Biotechnology and Pharmaceutical Sciences, Vignan's Foundation for Science, Technology & Research, Guntur, Andhra Pradesh, India; Corresponding authors.Department of Bioengineering, Faculty of Engineering, Bilecik Seyh Edebali University, Bilecik, TurkeyDepartment of Pharmaceutical Chemistry, Bharati Vidyapeeth College of Pharmacy, Kolhapur, Maharashtra, IndiaDepartment of Bioengineering, Faculty of Engineering, Bilecik Seyh Edebali University, Bilecik, Turkey; Corresponding authors.Department of Chemistry, Faculty of Arts and Sciences, Harran University, Şanlıurfa, TurkeyDepartment of Medical Laboratory Sciences, College of Applied Medical Sciences, Majmaah University, Al Majmaah, Saudi ArabiaThis study investigates the antibacterial and antifungal properties of eight benzene sulfonamide derivatives synthesized and reported in our previous study using a combination of experimental and computational methods. In antimicrobial activity, the MIC values of all the eight tested compounds were approximately 125.00 μg/mL against eight bacterial and three fungal strains. However, the compound 8 was found to exhibit remarkable activity (MIC=31.25 μg/mL) against E. faecalis (bacteria) and C. parapsilosis (fungi) compared to the MIC values of rest of the compounds. Results of in-silico drug-likeness and pharmacokinetic (ADMET) assessment reveal that all the title compounds met the compliance of criteria of drug-likeness rules and exhibited zero violations across. Results of docking study demonstrates that the compound 8 showed the highest binding affinity (-8.7 kcal/mol) among the compounds against S. aureus TyrRS, whereas against S. aureus DHFR, compound 2 exhibited the highest binding afinity of -8.5 kcal/mol. Among the compounds docked against C. albicans DHFR and C. albicans N-myristoyl transferase, compound 8 demonstrated the highest binding affinity of -8 kcal/mol and -8.9 kcal/mol, respectively. The results of antibacterial and antifungal experiments substantiate the predictions made by computational studies and provide empirical evidence of antibacterial and antifungal potential of the reported benzene sulfonamide derivatives.http://www.sciencedirect.com/science/article/pii/S2667022424002561Benzene sulfonamideAntibacterialAntifungalMolecular dockingIn-silico drug-likeness |
| spellingShingle | Özge Kapısuz Mithun Rudrapal Ülküye Dudu Gül Sanket S. Rathod Mesut Işık Mustafa Durgun Johra Khan Investigation of antibacterial and antifungal properties of benzene sulfonamide derivatives by experimental and computational studies Chemical Physics Impact Benzene sulfonamide Antibacterial Antifungal Molecular docking In-silico drug-likeness |
| title | Investigation of antibacterial and antifungal properties of benzene sulfonamide derivatives by experimental and computational studies |
| title_full | Investigation of antibacterial and antifungal properties of benzene sulfonamide derivatives by experimental and computational studies |
| title_fullStr | Investigation of antibacterial and antifungal properties of benzene sulfonamide derivatives by experimental and computational studies |
| title_full_unstemmed | Investigation of antibacterial and antifungal properties of benzene sulfonamide derivatives by experimental and computational studies |
| title_short | Investigation of antibacterial and antifungal properties of benzene sulfonamide derivatives by experimental and computational studies |
| title_sort | investigation of antibacterial and antifungal properties of benzene sulfonamide derivatives by experimental and computational studies |
| topic | Benzene sulfonamide Antibacterial Antifungal Molecular docking In-silico drug-likeness |
| url | http://www.sciencedirect.com/science/article/pii/S2667022424002561 |
| work_keys_str_mv | AT ozgekapısuz investigationofantibacterialandantifungalpropertiesofbenzenesulfonamidederivativesbyexperimentalandcomputationalstudies AT mithunrudrapal investigationofantibacterialandantifungalpropertiesofbenzenesulfonamidederivativesbyexperimentalandcomputationalstudies AT ulkuyedudugul investigationofantibacterialandantifungalpropertiesofbenzenesulfonamidederivativesbyexperimentalandcomputationalstudies AT sanketsrathod investigationofantibacterialandantifungalpropertiesofbenzenesulfonamidederivativesbyexperimentalandcomputationalstudies AT mesutisık investigationofantibacterialandantifungalpropertiesofbenzenesulfonamidederivativesbyexperimentalandcomputationalstudies AT mustafadurgun investigationofantibacterialandantifungalpropertiesofbenzenesulfonamidederivativesbyexperimentalandcomputationalstudies AT johrakhan investigationofantibacterialandantifungalpropertiesofbenzenesulfonamidederivativesbyexperimentalandcomputationalstudies |