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    A potential DNA protector, enzyme inhibitor and in silico studies of daucosterol isolated from six Nepeta species
    (Elsevier Sci Ltd, 2024) Yenigun, Semiha; Basar, Yunus; Ipek, Yasar; Gok, Mesut; Behcet, Lutfi; Ozen, Tevfik; Demirtas, Ibrahim
    Daucosterol (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.
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    Öğe
    In Vitro Bioactivities and In Silico ADME Profile for Potential Biological Target Prediction of Selected Phytochemicals Using Six Nepeta Species
    (Wiley-V C H Verlag Gmbh, 2024) Yenigun, Semiha; Basar, Yunus; Gul, Fatih; Ipek, Yasar; Gok, Mesut; Behcet, Lutfi; Ozen, Tevfik
    Several Nepeta species, used in traditional uses, represent sources of valuable phytochemical composition, as well as in vitro biological and in silico clinical activities. In the present study, the antioxidant and DNA protective properties of methanol: chloroform (1 : 1) extracts of six Nepeta species were evaluated by comparison with standards. In HPLC-MS/MS analysis, the main components of the extracts were identified as rosmarinic acid, caffeic acid, chlorogenic acid, shikimic acid, and scutellarin. In the GC-FID analysis, the highest components were palmitate and cis-11-eicosenoic acid. N. aristata has the greatest total phenol and flavonoid contents. N. baytopii, N. aristata, N. italica, N. stenantha, and N. nuda exhibited the highest antioxidant activities. The N. nuda, N. aristata, N. italica, and N. trachonitica extracts were shown to have the most potent DNA protection activity. According to the result of the GC-FID and HPLC-MS/MS analysis of Nepeta extracts, ADMET studies of the main components of the extracts were performed. It was evaluated that palmitic acid had BBB permeability, but oleic acid was toxic. The in vitro and in silico results confirmed that Nepeta L. extracts are potential natural products.