Virtual screening assisted identification of a phytocompound as potent inhibitor against Candida lusitaniae; an in-silico study
Abstract Candida lusitaniae is one of the fungal species which causes serious health illnesses including peritonitis, vaginitis and fungemia, among others. Several antifungal drugs have been designed to tackle its infections but their efficacy is still questionable due to their associated side effec...
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BMC
2025-01-01
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| Series: | BMC Infectious Diseases |
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| Online Access: | https://doi.org/10.1186/s12879-024-10400-5 |
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| author | Rimsha Timotheous Habiba Naz Usman Arif Momna Toqeer Dar Muhammad Farhan Sarwar Mudassar Fareed Awan Sajed Ali Safia Obaidur Rab |
| author_facet | Rimsha Timotheous Habiba Naz Usman Arif Momna Toqeer Dar Muhammad Farhan Sarwar Mudassar Fareed Awan Sajed Ali Safia Obaidur Rab |
| author_sort | Rimsha Timotheous |
| collection | DOAJ |
| description | Abstract Candida lusitaniae is one of the fungal species which causes serious health illnesses including peritonitis, vaginitis and fungemia, among others. Several antifungal drugs have been designed to tackle its infections but their efficacy is still questionable due to their associated side effects. Hence, there is a need to design those drugs which possess comparatively higher degree of therapeutic potential. Phytochemicals were selected in this regard because these compounds which satisfactorily follow this criteria as, their therapeutic index is comparatively larger than the synthetic drugs. Considering this fact, different phyto-compounds were opted in this research work to estimate their therapeutic efficiency against the secreted aspartyl proteinase (SAP) of C. lusitaniae since, it assists this pathogen in developing the infections. Initially, the structure of SAP was modelled for subsequent docking analysis. The results of molecular docking suggested that three compounds, opelconazole, daidzin 4'0-glucuronide and naringin exhibited better docking scores. Afterwards, ADME analysis of all these four compounds was performed to comprehend their drug-likeness attributes. The results of ADME analysis revealed that only the daidzin 4'0-glucuronide followed all the required parameters. Lastly, MD simulations were conducted in which top three compounds in context of docking scores along three approved anti-fungal drugs in complex with SAP were incorporated for the comparative analysis. The overall results of MD simulations suggested that daidzin 4'0-glucuronide exhibited comparatively better results. This outcome indicated that this particular compound not only showed better binding affinity with SAP during docking analysis and fulfilled all of the drug-likeness moieties among other compounds but also, displayed better simulation results, leading to a conclusion that daidzin 4'0-glucuronide could be a potential drug candidate against C. lusitaniae. However, its real-time efficacy could only be validated in clinical settings. |
| format | Article |
| id | doaj-art-fc369ea640624ff09375bece36ae10c4 |
| institution | Kabale University |
| issn | 1471-2334 |
| language | English |
| publishDate | 2025-01-01 |
| publisher | BMC |
| record_format | Article |
| series | BMC Infectious Diseases |
| spelling | doaj-art-fc369ea640624ff09375bece36ae10c42025-01-12T12:09:43ZengBMCBMC Infectious Diseases1471-23342025-01-0125112510.1186/s12879-024-10400-5Virtual screening assisted identification of a phytocompound as potent inhibitor against Candida lusitaniae; an in-silico studyRimsha Timotheous0Habiba Naz1Usman Arif2Momna Toqeer Dar3Muhammad Farhan Sarwar4Mudassar Fareed Awan5Sajed Ali6Safia Obaidur Rab7Department of Biotechnology, Knowledge Unit of Science (KUSC), University of Management and Technology (UMT) Sialkot CampusDepartment of Biotechnology, Knowledge Unit of Science (KUSC), University of Management and Technology (UMT) Sialkot CampusCentre of Excellence in Molecular Biology, University of the PunjabDepartment of Biotechnology, Knowledge Unit of Science (KUSC), University of Management and Technology (UMT) Sialkot CampusDepartment of Biotechnology, Knowledge Unit of Science (KUSC), University of Management and Technology (UMT) Sialkot CampusDepartment of Biotechnology, Knowledge Unit of Science (KUSC), University of Management and Technology (UMT) Sialkot CampusDepartment of Biotechnology, Knowledge Unit of Science (KUSC), University of Management and Technology (UMT) Sialkot CampusDepartment of Clinical Laboratory Sciences, College of Applied Medical Science, King Khalid UniversityAbstract Candida lusitaniae is one of the fungal species which causes serious health illnesses including peritonitis, vaginitis and fungemia, among others. Several antifungal drugs have been designed to tackle its infections but their efficacy is still questionable due to their associated side effects. Hence, there is a need to design those drugs which possess comparatively higher degree of therapeutic potential. Phytochemicals were selected in this regard because these compounds which satisfactorily follow this criteria as, their therapeutic index is comparatively larger than the synthetic drugs. Considering this fact, different phyto-compounds were opted in this research work to estimate their therapeutic efficiency against the secreted aspartyl proteinase (SAP) of C. lusitaniae since, it assists this pathogen in developing the infections. Initially, the structure of SAP was modelled for subsequent docking analysis. The results of molecular docking suggested that three compounds, opelconazole, daidzin 4'0-glucuronide and naringin exhibited better docking scores. Afterwards, ADME analysis of all these four compounds was performed to comprehend their drug-likeness attributes. The results of ADME analysis revealed that only the daidzin 4'0-glucuronide followed all the required parameters. Lastly, MD simulations were conducted in which top three compounds in context of docking scores along three approved anti-fungal drugs in complex with SAP were incorporated for the comparative analysis. The overall results of MD simulations suggested that daidzin 4'0-glucuronide exhibited comparatively better results. This outcome indicated that this particular compound not only showed better binding affinity with SAP during docking analysis and fulfilled all of the drug-likeness moieties among other compounds but also, displayed better simulation results, leading to a conclusion that daidzin 4'0-glucuronide could be a potential drug candidate against C. lusitaniae. However, its real-time efficacy could only be validated in clinical settings.https://doi.org/10.1186/s12879-024-10400-5C. lusitaniaeMolecular docking analysisPhytochemicalsSecreted aspartyl proteinase (SAP)Virtual screening |
| spellingShingle | Rimsha Timotheous Habiba Naz Usman Arif Momna Toqeer Dar Muhammad Farhan Sarwar Mudassar Fareed Awan Sajed Ali Safia Obaidur Rab Virtual screening assisted identification of a phytocompound as potent inhibitor against Candida lusitaniae; an in-silico study BMC Infectious Diseases C. lusitaniae Molecular docking analysis Phytochemicals Secreted aspartyl proteinase (SAP) Virtual screening |
| title | Virtual screening assisted identification of a phytocompound as potent inhibitor against Candida lusitaniae; an in-silico study |
| title_full | Virtual screening assisted identification of a phytocompound as potent inhibitor against Candida lusitaniae; an in-silico study |
| title_fullStr | Virtual screening assisted identification of a phytocompound as potent inhibitor against Candida lusitaniae; an in-silico study |
| title_full_unstemmed | Virtual screening assisted identification of a phytocompound as potent inhibitor against Candida lusitaniae; an in-silico study |
| title_short | Virtual screening assisted identification of a phytocompound as potent inhibitor against Candida lusitaniae; an in-silico study |
| title_sort | virtual screening assisted identification of a phytocompound as potent inhibitor against candida lusitaniae an in silico study |
| topic | C. lusitaniae Molecular docking analysis Phytochemicals Secreted aspartyl proteinase (SAP) Virtual screening |
| url | https://doi.org/10.1186/s12879-024-10400-5 |
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