Molecular Docking and Dynamics Simulations of Ammi visnaga L. Constituents as Antimelanogenic, Anti-Inflammatory and Anticoagulant Agents

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dc.authoridCatikkas, Berna/0000-0002-0566-5015
dc.contributor.authorCatikkas, Berna
dc.contributor.authorKaracan, Nurcan
dc.date.accessioned2024-09-18T19:54:16Z
dc.date.available2024-09-18T19:54:16Z
dc.date.issued2023
dc.departmentHatay Mustafa Kemal Üniversitesien_US
dc.description.abstractIn this study, anti-melanogenic, anti-inflammatory and anti-coagulant potentials of eighteen selected constituents of Ammi visnaga L. were investigated by Induced Fit Docking (IFD) and molecular dynamic simulation with Schrodinger software. The binding free energies of the selected natural compounds were computed by means of Delta G MM-GBSA studies. Anti-melanogetic activity of the constituent against agaricus bisporus tyrosinase, Priestia megaterium tyrosinase and Homo sapiens tyrosinase were evaluated. The result showed that apiumetin had more negative binding free energy against three tyrosinase enzymes than cognate ligands, tropolone and kojic acid. Docking analysis was also performed to predict the constituents with anti-inflammatory activity against human Tumor necrosis factor, Cyclooxygenase-2, Prostaglandin D-2 11-ketoreductase AKR1C3 and Prostaglandin reductase PTGR2. The results showed that pyranocoumarins (visnadin, dihydrosamidin, samidin) have more negative binding free energy against Cyclooxygenase-2 and Prostaglandin D-2 11-ketoreductase receptors than cognate drugs, rofecoxib and indomethacin. In addition, docking analysis shows that pyranocoumarins, apiumetin and cimifugin have more negative binding free energy against Vitamin K epoxide reductase than S-warfarin drug, predicting that they have anticoagulant activity. Furthermore, the constituents and their cognate drugs were subjected to 100 ns MD Simulation to predict their stability at the active sites of the enzymes.en_US
dc.identifier.doi10.1002/cbdv.202301184
dc.identifier.issn1612-1872
dc.identifier.issn1612-1880
dc.identifier.issue11en_US
dc.identifier.pmid37850550en_US
dc.identifier.scopus2-s2.0-85174318716en_US
dc.identifier.scopusqualityQ3en_US
dc.identifier.urihttps://doi.org/10.1002/cbdv.202301184
dc.identifier.urihttps://hdl.handle.net/20.500.12483/7617
dc.identifier.volume20en_US
dc.identifier.wosWOS:001091703200001en_US
dc.identifier.wosqualityQ3en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.indekslendigikaynakPubMeden_US
dc.language.isoenen_US
dc.publisherWiley-V C H Verlag Gmbhen_US
dc.relation.ispartofChemistry & Biodiversityen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectAmmi visnagaen_US
dc.subjectanti-coagulanten_US
dc.subjectanti-inflammatoryen_US
dc.subjectanti-melanogenicen_US
dc.subjectmolecular dockingen_US
dc.subjectmolecular dynamic simulationen_US
dc.titleMolecular Docking and Dynamics Simulations of Ammi visnaga L. Constituents as Antimelanogenic, Anti-Inflammatory and Anticoagulant Agentsen_US
dc.typeArticleen_US

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