Cargando…

Naringin from Coffee Inhibits Foodborne Aspergillus fumigatus via the NDK Pathway: Evidence from an In Silico Study

In the tropics, coffee has been one of the most extensively cultivated economic crops, especially Arabica coffee (Coffea arabica L.). The coffee pulp, which includes phytochemicals with a proven antifungal action, is one of the most insufficiently utilized and neglected byproducts of coffee refining...

Descripción completa

Detalles Bibliográficos
Autores principales: Prasad, Shashanka K., Bhat, Smitha S., Koskowska, Olga, Sangta, Jiraporn, Ahmad, Sheikh F., Nadeem, Ahmed, Sommano, Sarana Rose
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2023
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10343685/
https://www.ncbi.nlm.nih.gov/pubmed/37446851
http://dx.doi.org/10.3390/molecules28135189
_version_ 1785072795825209344
author Prasad, Shashanka K.
Bhat, Smitha S.
Koskowska, Olga
Sangta, Jiraporn
Ahmad, Sheikh F.
Nadeem, Ahmed
Sommano, Sarana Rose
author_facet Prasad, Shashanka K.
Bhat, Smitha S.
Koskowska, Olga
Sangta, Jiraporn
Ahmad, Sheikh F.
Nadeem, Ahmed
Sommano, Sarana Rose
author_sort Prasad, Shashanka K.
collection PubMed
description In the tropics, coffee has been one of the most extensively cultivated economic crops, especially Arabica coffee (Coffea arabica L.). The coffee pulp, which includes phytochemicals with a proven antifungal action, is one of the most insufficiently utilized and neglected byproducts of coffee refining. In the current experiment, we carried out in silico screening of the isolated Arabica coffee phytochemicals for antifungal activity against Aspergillus fumigatus: a foodborne fungus of great public health importance. As determined by the molecular docking interactions of the library compounds indicated, the best interactions were found to occur between the nucleoside-diphosphate kinase protein 6XP7 and the test molecules Naringin (−6.771 kcal/mol), followed by Epigallocatechin gallate (−5.687 kcal/mol). Therefore, Naringin was opted for further validation with molecular dynamic simulations. The ligand–protein complex RMSD indicated a fairly stable Naringin-NDK ligand–protein complex throughout the simulation period (2–16 Å). In ADME and gastrointestinal absorbability testing, Naringin was observed to be orally bioavailable, with very low intestinal absorption and a bioavailability score of 0.17. This was further supported by the boiled egg analysis data, which clearly indicated that the GI absorption of the Naringin molecule was obscure. We found that naringin could be harmful only when swallowed at a median lethal dose between 2000 and 5000 mg/kg. In accordance with these findings, the toxicity prediction reports suggested that Naringin, found especially in citrus fruits and tomatoes, is safe for human consumption after further investigation. Overall, Naringin may be an ideal candidate for developing anti-A. fumigatus treatments and food packaging materials. Thus, this study addresses the simultaneous problems of discarded coffee waste management and antifungal resistance to available medications.
format Online
Article
Text
id pubmed-10343685
institution National Center for Biotechnology Information
language English
publishDate 2023
publisher MDPI
record_format MEDLINE/PubMed
spelling pubmed-103436852023-07-14 Naringin from Coffee Inhibits Foodborne Aspergillus fumigatus via the NDK Pathway: Evidence from an In Silico Study Prasad, Shashanka K. Bhat, Smitha S. Koskowska, Olga Sangta, Jiraporn Ahmad, Sheikh F. Nadeem, Ahmed Sommano, Sarana Rose Molecules Article In the tropics, coffee has been one of the most extensively cultivated economic crops, especially Arabica coffee (Coffea arabica L.). The coffee pulp, which includes phytochemicals with a proven antifungal action, is one of the most insufficiently utilized and neglected byproducts of coffee refining. In the current experiment, we carried out in silico screening of the isolated Arabica coffee phytochemicals for antifungal activity against Aspergillus fumigatus: a foodborne fungus of great public health importance. As determined by the molecular docking interactions of the library compounds indicated, the best interactions were found to occur between the nucleoside-diphosphate kinase protein 6XP7 and the test molecules Naringin (−6.771 kcal/mol), followed by Epigallocatechin gallate (−5.687 kcal/mol). Therefore, Naringin was opted for further validation with molecular dynamic simulations. The ligand–protein complex RMSD indicated a fairly stable Naringin-NDK ligand–protein complex throughout the simulation period (2–16 Å). In ADME and gastrointestinal absorbability testing, Naringin was observed to be orally bioavailable, with very low intestinal absorption and a bioavailability score of 0.17. This was further supported by the boiled egg analysis data, which clearly indicated that the GI absorption of the Naringin molecule was obscure. We found that naringin could be harmful only when swallowed at a median lethal dose between 2000 and 5000 mg/kg. In accordance with these findings, the toxicity prediction reports suggested that Naringin, found especially in citrus fruits and tomatoes, is safe for human consumption after further investigation. Overall, Naringin may be an ideal candidate for developing anti-A. fumigatus treatments and food packaging materials. Thus, this study addresses the simultaneous problems of discarded coffee waste management and antifungal resistance to available medications. MDPI 2023-07-04 /pmc/articles/PMC10343685/ /pubmed/37446851 http://dx.doi.org/10.3390/molecules28135189 Text en © 2023 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Prasad, Shashanka K.
Bhat, Smitha S.
Koskowska, Olga
Sangta, Jiraporn
Ahmad, Sheikh F.
Nadeem, Ahmed
Sommano, Sarana Rose
Naringin from Coffee Inhibits Foodborne Aspergillus fumigatus via the NDK Pathway: Evidence from an In Silico Study
title Naringin from Coffee Inhibits Foodborne Aspergillus fumigatus via the NDK Pathway: Evidence from an In Silico Study
title_full Naringin from Coffee Inhibits Foodborne Aspergillus fumigatus via the NDK Pathway: Evidence from an In Silico Study
title_fullStr Naringin from Coffee Inhibits Foodborne Aspergillus fumigatus via the NDK Pathway: Evidence from an In Silico Study
title_full_unstemmed Naringin from Coffee Inhibits Foodborne Aspergillus fumigatus via the NDK Pathway: Evidence from an In Silico Study
title_short Naringin from Coffee Inhibits Foodborne Aspergillus fumigatus via the NDK Pathway: Evidence from an In Silico Study
title_sort naringin from coffee inhibits foodborne aspergillus fumigatus via the ndk pathway: evidence from an in silico study
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10343685/
https://www.ncbi.nlm.nih.gov/pubmed/37446851
http://dx.doi.org/10.3390/molecules28135189
work_keys_str_mv AT prasadshashankak naringinfromcoffeeinhibitsfoodborneaspergillusfumigatusviathendkpathwayevidencefromaninsilicostudy
AT bhatsmithas naringinfromcoffeeinhibitsfoodborneaspergillusfumigatusviathendkpathwayevidencefromaninsilicostudy
AT koskowskaolga naringinfromcoffeeinhibitsfoodborneaspergillusfumigatusviathendkpathwayevidencefromaninsilicostudy
AT sangtajiraporn naringinfromcoffeeinhibitsfoodborneaspergillusfumigatusviathendkpathwayevidencefromaninsilicostudy
AT ahmadsheikhf naringinfromcoffeeinhibitsfoodborneaspergillusfumigatusviathendkpathwayevidencefromaninsilicostudy
AT nadeemahmed naringinfromcoffeeinhibitsfoodborneaspergillusfumigatusviathendkpathwayevidencefromaninsilicostudy
AT sommanosaranarose naringinfromcoffeeinhibitsfoodborneaspergillusfumigatusviathendkpathwayevidencefromaninsilicostudy