Anti-Sporotrichotic Activity, Lambert-W Inhibition Kinetics and 3D Structural Characterization of <i>Sporothrix schenckii</i> Catalase as Target of Glucosinolates from <i>Moringa oleifera</i>
Most human fungal infections exhibit significant defensive oxidative stress responses, which contribute to their pathogenicity. An important component of these reactions is the activation of catalase for detoxification. To discover new antifungal chemicals, the antifungal activity of methanol extrac...
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| Format: | Article |
| Language: | English |
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MDPI AG
2022-11-01
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| Series: | Scientia Pharmaceutica |
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| Online Access: | https://www.mdpi.com/2218-0532/90/4/70 |
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| author | Erick Sierra-Campos Mónica A. Valdez-Solana Estela Ruiz-Baca Erica K. Ventura-García Claudia I. Avitia-Domínguez Miguel Aguilera-Ortiz Alfredo Téllez-Valencia |
| author_facet | Erick Sierra-Campos Mónica A. Valdez-Solana Estela Ruiz-Baca Erica K. Ventura-García Claudia I. Avitia-Domínguez Miguel Aguilera-Ortiz Alfredo Téllez-Valencia |
| author_sort | Erick Sierra-Campos |
| collection | DOAJ |
| description | Most human fungal infections exhibit significant defensive oxidative stress responses, which contribute to their pathogenicity. An important component of these reactions is the activation of catalase for detoxification. To discover new antifungal chemicals, the antifungal activity of methanol extracts of <i>Moringa oleifera</i> from two commercial products (Akuanandi and Mas Lait) was investigated. The methanolic extracts’ activity against <i>Sporothrix schenckii</i> was determined using an assay for minimum inhibitory concentration (MIC) and minimum lethal concentration (MLC). The MIC concentrations varied between 0.5 μg/mL and 8 μg/mL. Akuanandi extract had the lowest MIC (0.5 μg/mL) and MLC (1 μg/mL) values. <i>M. oleifera</i> methanolic extracts were tested for catalase inhibition. The Ki values of the <i>M. oleifera</i> extract against <i>S. schenckii</i> catalase (SsCAT) was found to be 0.7 μg/mL for MOE-AK and 0.08 μg/mL for MOE-ML. Catalase’s 3D structure in SsCAT is unknown. The homology of SsCAT was modeled with an in silico study using a 3D structure from SWISS MODEL and validation the predicted 3D structure was carried out using PROCHECK and MolProbity. Docking simulations were used to analyze protein interactions using Pymol, PoseView, and PLIP. The results revealed that <i>M. oleifera</i> glucosinolates interacts with SsCAT. A molecular interaction analysis revealed two inhibitor compounds (glucosinalbin and glucomoringin) with high binding affinity to key allosteric-site residues. The binding energies revealed that glucosinalbin and glucomoringin bind with high affinity to SsCAT (docking energy values: −9.8 and −9.0 kcal/mol, respectively). The findings of this study suggest that glucosinolates derived from <i>M. oleifera</i> could be used instead of synthetic fungicides to control <i>S. schenckii</i> infections. We hope that the findings of this work will be valuable for developing and testing novel natural anti-sporothrix therapeutic agents in the future. |
| first_indexed | 2024-03-09T15:53:50Z |
| format | Article |
| id | doaj.art-b81d0e7e17544e6fa83f7d0fca7a57b9 |
| institution | Directory Open Access Journal |
| issn | 0036-8709 2218-0532 |
| language | English |
| last_indexed | 2024-03-09T15:53:50Z |
| publishDate | 2022-11-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Scientia Pharmaceutica |
| spelling | doaj.art-b81d0e7e17544e6fa83f7d0fca7a57b92023-11-24T17:51:36ZengMDPI AGScientia Pharmaceutica0036-87092218-05322022-11-019047010.3390/scipharm90040070Anti-Sporotrichotic Activity, Lambert-W Inhibition Kinetics and 3D Structural Characterization of <i>Sporothrix schenckii</i> Catalase as Target of Glucosinolates from <i>Moringa oleifera</i>Erick Sierra-Campos0Mónica A. Valdez-Solana1Estela Ruiz-Baca2Erica K. Ventura-García3Claudia I. Avitia-Domínguez4Miguel Aguilera-Ortiz5Alfredo Téllez-Valencia6Facultad de Ciencias Químicas GP, Universidad Juárez del Estado de Durango, Av. Artículo 123 S/N Fracc. Filadelfia, Gomez Palacio 35010, MexicoFacultad de Ciencias Químicas GP, Universidad Juárez del Estado de Durango, Av. Artículo 123 S/N Fracc. Filadelfia, Gomez Palacio 35010, MexicoFacultad de Ciencias Químicas, Universidad Juárez del Estado de Durango, Av. Veterinaria s/n. Circuito Universitario Col. Valle del sur, Durango 34120, MexicoFacultad de Ciencias Químicas GP, Universidad Juárez del Estado de Durango, Av. Artículo 123 S/N Fracc. Filadelfia, Gomez Palacio 35010, MexicoFacultad de Medicina y Nutrición, Universidad Juárez del Estado de Durango, Av. Universidad y Fanny Anitúa S/N, Durango 34000, MexicoFacultad de Ciencias Químicas GP, Universidad Juárez del Estado de Durango, Av. Artículo 123 S/N Fracc. Filadelfia, Gomez Palacio 35010, MexicoFacultad de Medicina y Nutrición, Universidad Juárez del Estado de Durango, Av. Universidad y Fanny Anitúa S/N, Durango 34000, MexicoMost human fungal infections exhibit significant defensive oxidative stress responses, which contribute to their pathogenicity. An important component of these reactions is the activation of catalase for detoxification. To discover new antifungal chemicals, the antifungal activity of methanol extracts of <i>Moringa oleifera</i> from two commercial products (Akuanandi and Mas Lait) was investigated. The methanolic extracts’ activity against <i>Sporothrix schenckii</i> was determined using an assay for minimum inhibitory concentration (MIC) and minimum lethal concentration (MLC). The MIC concentrations varied between 0.5 μg/mL and 8 μg/mL. Akuanandi extract had the lowest MIC (0.5 μg/mL) and MLC (1 μg/mL) values. <i>M. oleifera</i> methanolic extracts were tested for catalase inhibition. The Ki values of the <i>M. oleifera</i> extract against <i>S. schenckii</i> catalase (SsCAT) was found to be 0.7 μg/mL for MOE-AK and 0.08 μg/mL for MOE-ML. Catalase’s 3D structure in SsCAT is unknown. The homology of SsCAT was modeled with an in silico study using a 3D structure from SWISS MODEL and validation the predicted 3D structure was carried out using PROCHECK and MolProbity. Docking simulations were used to analyze protein interactions using Pymol, PoseView, and PLIP. The results revealed that <i>M. oleifera</i> glucosinolates interacts with SsCAT. A molecular interaction analysis revealed two inhibitor compounds (glucosinalbin and glucomoringin) with high binding affinity to key allosteric-site residues. The binding energies revealed that glucosinalbin and glucomoringin bind with high affinity to SsCAT (docking energy values: −9.8 and −9.0 kcal/mol, respectively). The findings of this study suggest that glucosinolates derived from <i>M. oleifera</i> could be used instead of synthetic fungicides to control <i>S. schenckii</i> infections. We hope that the findings of this work will be valuable for developing and testing novel natural anti-sporothrix therapeutic agents in the future.https://www.mdpi.com/2218-0532/90/4/70catalase<i>Sporothrix schenckii</i><i>Moringa oleifera</i>glucosinolates |
| spellingShingle | Erick Sierra-Campos Mónica A. Valdez-Solana Estela Ruiz-Baca Erica K. Ventura-García Claudia I. Avitia-Domínguez Miguel Aguilera-Ortiz Alfredo Téllez-Valencia Anti-Sporotrichotic Activity, Lambert-W Inhibition Kinetics and 3D Structural Characterization of <i>Sporothrix schenckii</i> Catalase as Target of Glucosinolates from <i>Moringa oleifera</i> Scientia Pharmaceutica catalase <i>Sporothrix schenckii</i> <i>Moringa oleifera</i> glucosinolates |
| title | Anti-Sporotrichotic Activity, Lambert-W Inhibition Kinetics and 3D Structural Characterization of <i>Sporothrix schenckii</i> Catalase as Target of Glucosinolates from <i>Moringa oleifera</i> |
| title_full | Anti-Sporotrichotic Activity, Lambert-W Inhibition Kinetics and 3D Structural Characterization of <i>Sporothrix schenckii</i> Catalase as Target of Glucosinolates from <i>Moringa oleifera</i> |
| title_fullStr | Anti-Sporotrichotic Activity, Lambert-W Inhibition Kinetics and 3D Structural Characterization of <i>Sporothrix schenckii</i> Catalase as Target of Glucosinolates from <i>Moringa oleifera</i> |
| title_full_unstemmed | Anti-Sporotrichotic Activity, Lambert-W Inhibition Kinetics and 3D Structural Characterization of <i>Sporothrix schenckii</i> Catalase as Target of Glucosinolates from <i>Moringa oleifera</i> |
| title_short | Anti-Sporotrichotic Activity, Lambert-W Inhibition Kinetics and 3D Structural Characterization of <i>Sporothrix schenckii</i> Catalase as Target of Glucosinolates from <i>Moringa oleifera</i> |
| title_sort | anti sporotrichotic activity lambert w inhibition kinetics and 3d structural characterization of i sporothrix schenckii i catalase as target of glucosinolates from i moringa oleifera i |
| topic | catalase <i>Sporothrix schenckii</i> <i>Moringa oleifera</i> glucosinolates |
| url | https://www.mdpi.com/2218-0532/90/4/70 |
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