Multifunctional approaches to provide potential pharmacophores for the pharmacy shelf: Heracleum sphondylium L. subsp. ternatum (Velen.) Brummitt

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dc.contributor.authorUysal, Ahmet
dc.contributor.authorÖzer, Ömer Yılmaz
dc.contributor.authorZengin, Gökhan
dc.contributor.authorStefanucci, Azzurra
dc.contributor.authorMollica, Adriano
dc.contributor.authorPicot-Allain, Carene Marie Nancy
dc.contributor.authorMahomoodally, Mohamad Fawzi
dc.date.accessioned2020-03-26T20:15:19Z
dc.date.available2020-03-26T20:15:19Z
dc.date.issued2019
dc.departmentSelçuk Üniversitesi, Fen Fakültesi, Biyoloji Bölümüen_US
dc.description.abstractHeracleum sphondylium L. subsp. ternatum (Velen.) Brummitt. commonly known as "hogweed" is traditionally used to manage several human ailments. This investigation assessed, for the first time, the enzyme inhibitory properties, antioxidant activity, phytochemical profile, antimutagenic, and antimicrobial potential of the ethyl acetate, methanol, and water extracts of H. sphondylium. We also established the possible interactions of identified phenolic compounds with cholinesterases, amylase, glucosidase, and tyrosinase using in silico docking studies. Chlorogenic acid was found in high amounts in the methanol extract of H. sphondyliurn. The methanol extract was an effective inhibitor of acetylcholinesterase (1.70 mg galantamine equivalent (GALAE)/g extract) while the ethyl acetate extract showed pronounced inhibitory action against butyrylcholinesterase (1.77 mg GALAE/g extract). The extracts exhibited low inhibition against amylase (0.12-0.84 mmol acarbose equivalent (ACAE)/g extract) and a more pronounced inhibition against glucosidase (2.29-3.65 mmol ACAE/g extract). In silico results showed that rutin and quercetin (-70.4 and -72.2 Kcal/mol, for rutin and quercetin respectively) docked to the enzymatic cavity of acetylcholinesterase but these phenolic compounds showed less affinity with butyrylcholinesterase (-15.0 and -5.2 Kcal/mol, for rutin and quercetin respectively). The extracts did not induce any mutations on the bacterial strains, while they have excellent antimutagenic capacity against well-known mutagens (inhibition values 98%, 97% and 96%). The methanol extract (0.78 mg/ml) showed moderate antifungal activity while the ethyl acetate extract (0.78-3.12 mg/ml) showed weak to moderate antimicrobial activity. This study provides valuable baseline data which might serve for the development of future pharmacophores for the management of human ailments.en_US
dc.identifier.citationUysal, A., Ozer, O. Y., Zengin, G., Stefanucci, A., Mollica, A., Picot-Allain, C. M. N., Mahomoodally, M. F. (2019). Multifunctional Approaches To Provide Potential Pharmacophores For The Pharmacy Shelf: Heracleum Sphondylium L. Subsp. Ternatum (Velen.) Brummitt. Computational Biology And Chemistry, 78, 64-73.
dc.identifier.doi10.1016/j.compbiolchem.2018.11.018en_US
dc.identifier.endpage73en_US
dc.identifier.issn1476-9271en_US
dc.identifier.issn1476-928Xen_US
dc.identifier.pmid30500554en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.startpage64en_US
dc.identifier.urihttps://dx.doi.org/10.1016/j.compbiolchem.2018.11.018
dc.identifier.urihttps://hdl.handle.net/20.500.12395/38017
dc.identifier.volume78en_US
dc.identifier.wosWOS:000459524900008en_US
dc.identifier.wosqualityQ3en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.indekslendigikaynakPubMeden_US
dc.institutionauthorZengin, Gokhan
dc.language.isoenen_US
dc.publisherELSEVIER SCI LTDen_US
dc.relation.ispartofCOMPUTATIONAL BIOLOGY AND CHEMISTRYen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.selcuk20240510_oaigen_US
dc.subjectHogweeden_US
dc.subjectIn silicoen_US
dc.subjectAcetylcholinesteraseen_US
dc.subjectAntimicrobialen_US
dc.subjectPhenolicen_US
dc.subjectIndustrial usesen_US
dc.titleMultifunctional approaches to provide potential pharmacophores for the pharmacy shelf: Heracleum sphondylium L. subsp. ternatum (Velen.) Brummitten_US
dc.typeArticleen_US

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