A potential DNA protector, enzyme inhibitor and in silico studies of daucosterol isolated from six Nepeta species

Basit Öğe Kaydı
dc.authoridBasar, Yunus/0000-0002-7785-3242
dc.contributor.authorYenigun, Semiha
dc.contributor.authorBasar, Yunus
dc.contributor.authorIpek, Yasar
dc.contributor.authorGok, Mesut
dc.contributor.authorBehcet, Lutfi
dc.contributor.authorOzen, Tevfik
dc.contributor.authorDemirtas, Ibrahim
dc.date.accessioned2024-12-24T19:27:34Z
dc.date.available2024-12-24T19:27:34Z
dc.date.issued2024
dc.departmentSiirt Üniversitesi
dc.description.abstractDaucosterol (DAU) was isolated from the methanol-chloroform crude extract of six Nepeta species (N. N. aristata, , N. baytopii, N. italica, N. nuda albiflora, N. stenantha and N. trachonitica) ) using sephadex and silica-gel columns via bioactivity-guided isolation. Spectroscopic methods and comparisons with similar data in the literature determined its structure. DAU was evaluated for enzyme inhibitions, kinetics, DNA protection, and molecular interactions. The inhibition activities of AChE, tyrosinase, BChE, and urease were found to be 21.32+1.24, 3.17 +0.45, 16.73+0.10 and 12.95+0.21 mu M, respectively. The Ki i values of the inhibition kinetics of the same enzymes were observed as 0.11, 0.05, 0.12, and 0.12 mM, respectively. DAU exhibited effective protection activity against DNA damage induced by H2O2 and ultraviolet radiation in DNA protection tests. DFT analysis showed low hardness and high softness values. The best binding affinity of DAU was achieved by the enzymes AChE and BChE (for both:-9.90 kcal/mol). As a result of the interaction of standards and DAU with enzymes, it was observed that DAU bound with a higher potential than the standards. Molecular dynamics simulations of these enzymes were examined for 100 ns, and the energy results of the simulation were determined by MM/PBSA calculation in the last 10 ns. Additionally, its pharmacokinetic properties were investigated with SwissADMET, and it was noted that it had low toxic effects and gastrointestinal absorption. Thus, in vitro and in silico analysis determined that the DAU molecule could protect against DNA oxidative damage and an active metabolic enzyme inhibitor.
dc.description.sponsorshipScientific and Technological Research Council of Turkiye (TUBITAK) [119Z442]
dc.description.sponsorshipThe authors thank the Scientific and Technological Research Council of Turkiye (TUBITAK) for supporting this study with project 119Z442. The numerical calculations reported in this paper were fully/partially performed at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TRUBA resources). The authors would like to thank Dr. Chi Godloves Fru for proofreading.
dc.identifier.doi10.1016/j.procbio.2024.04.039
dc.identifier.endpage247
dc.identifier.issn1359-5113
dc.identifier.issn1873-3298
dc.identifier.scopus2-s2.0-85193204020
dc.identifier.scopusqualityQ1
dc.identifier.startpage234
dc.identifier.urihttps://doi.org/10.1016/j.procbio.2024.04.039
dc.identifier.urihttps://hdl.handle.net/20.500.12604/6702
dc.identifier.volume143
dc.identifier.wosWOS:001325346200001
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier Sci Ltd
dc.relation.ispartofProcess Biochemistry
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_20241222
dc.subjectNepea species
dc.subjectBioactivity-guided isolation
dc.subjectDaucosterol
dc.subjectDNA protection
dc.subjectEnzyme inhibition
dc.subjectMM/PBSA
dc.subjectMolecular dynamic simulations
dc.titleA potential DNA protector, enzyme inhibitor and in silico studies of daucosterol isolated from six Nepeta species
dc.typeArticle

Dosyalar

Koleksiyon

WOS İndeksli Yayınlar Koleksiyonu
Scopus İndeksli Yayınlar Koleksiyonu