Publication
In Silico Identification of Six Mushroom-Derived Sterol and Triterpenoid Compounds as Potential P-Glycoprotein Modulators in Multidrug Resistance
| datacite.subject.fos | Ciências Naturais::Ciências Químicas | |
| datacite.subject.fos | Ciências Naturais::Ciências Biológicas | |
| datacite.subject.fos | Engenharia e Tecnologia::Outras Engenharias e Tecnologias | |
| datacite.subject.fos | Ciências Médicas::Biotecnologia Médica | |
| datacite.subject.sdg | 03:Saúde de Qualidade | |
| datacite.subject.sdg | 04:Educação de Qualidade | |
| dc.contributor.author | Fonseca, Jéssica | |
| dc.contributor.author | Shiraishi, Carlos S.H. | |
| dc.contributor.author | Abreu, Rui M.V. | |
| dc.contributor.author | Ricardo, Sara | |
| dc.contributor.author | Vaz, Josiana A. | |
| dc.date.accessioned | 2025-11-10T17:53:54Z | |
| dc.date.available | 2025-11-10T17:53:54Z | |
| dc.date.issued | 2025 | |
| dc.description.abstract | The overexpression of P-glycoprotein (P-gp) is often directly related to multidrug resistance (MDR), one of the greatest challenges in cancer treatment. This transmembrane efflux pump decreases the intracellular concentrations of chemotherapy drugs, reducing their effectiveness and resulting in treatment failure. This work used in silico methods to assess the potential of bioactive chemicals produced from mushrooms as P-gp modulators. A database comprising 211 bioactive compounds from mushrooms was investigated using molecular docking and virtual screening techniques against the P-gp structure. The compounds ergosta-4,6,8(14),22-tetraen-3-one, lucidumol A, (22E,24S)-ergosta-4,22-dien-3-one, antcin K, 3,11-dioxolanosta-8,24(Z)-diene-26-oic acid, and (22E)-19-norergosta-5,7,9,22-tetraen-3 beta-ol were identified as the six best candidates from our database of mushroom compounds based on their binding affinities, toxicity predictions, and pharmacological properties assessed through ADME analyses (absorption, distributions, metabolism, and excretion). These six compounds exhibited strong binding affinities, with binding energies ranging from -12.31 kcal/mol to -10.93 kcal/mol, all showing higher affinities than the control, tariquidar, which had a binding energy of -10.78 kcal/mol. Toxicity predictions indicated favorable safety profiles for all six, while ADME analyses found that all six compounds had high oral bioavailability and a low probability of acting as P-gp substrates. These results position bioactive mushroom compounds, particularly these six, as promising P-gp modulators, suggesting positive outcomes in cancer treatment. | eng |
| dc.description.sponsorship | The authors would like to thank CESPU—Cooperativa de Ensino Superior Politécnico e Universitário—for the PhD scholarship BD/DCB/CESPU/01/2023 awarded to Jéssica Fonseca and the Fundação para a Ciência e Tecnologia (FCT), Portugal, for the PhD scholarship 2023.04950.BD awarded to Carlos S.H. Shiraish. This work was funded by national funds from the FCT—Fundação para a Ciência e a Tecnologia, I.P.—under the project/support number UID/6157/2023. | |
| dc.identifier.citation | Fonseca, Jéssica; Shiraishi, Carlos S.H.; Abreu, Rui M.V.; Ricardo, Sara; Vaz, Josiana A. (2025). In Silico Identification of Six Mushroom-Derived Sterol and Triterpenoid Compounds as Potential P-Glycoprotein Modulators in Multidrug Resistance. Applied Sciences. ISSN 2076-3417. 15:16, p. 1-22 | |
| dc.identifier.doi | 10.3390/app15168772 | |
| dc.identifier.issn | 2076-3417 | |
| dc.identifier.uri | http://hdl.handle.net/10198/35023 | |
| dc.language.iso | eng | |
| dc.peerreviewed | yes | |
| dc.publisher | MDPI | |
| dc.relation.ispartof | Applied Sciences | |
| dc.rights.uri | http://creativecommons.org/licenses/by-nc/4.0/ | |
| dc.subject | Mushrooms | |
| dc.subject | P-glycoprotein | |
| dc.subject | Virtual screening | |
| dc.subject | Multidrug resistance | |
| dc.title | In Silico Identification of Six Mushroom-Derived Sterol and Triterpenoid Compounds as Potential P-Glycoprotein Modulators in Multidrug Resistance | eng |
| dc.type | journal article | |
| dspace.entity.type | Publication | |
| oaire.citation.endPage | 22 | |
| oaire.citation.issue | 16 | |
| oaire.citation.startPage | 1 | |
| oaire.citation.title | Applied Science | |
| oaire.citation.volume | 15 | |
| oaire.version | http://purl.org/coar/version/c_970fb48d4fbd8a85 | |
| person.familyName | Shiraishi | |
| person.familyName | Abreu | |
| person.familyName | Vaz | |
| person.givenName | Carlos S.H. | |
| person.givenName | Rui M.V. | |
| person.givenName | Josiana A. | |
| person.identifier.ciencia-id | 6C11-86D5-73AE | |
| person.identifier.ciencia-id | 0F19-0DE2-12A2 | |
| person.identifier.ciencia-id | 171B-88BA-64F5 | |
| person.identifier.orcid | 0000-0002-4174-8985 | |
| person.identifier.orcid | 0000-0002-7745-8015 | |
| person.identifier.orcid | 0000-0002-6989-1169 | |
| person.identifier.scopus-author-id | 7003290613 | |
| person.identifier.scopus-author-id | 16305323200 | |
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