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dc.creatorIlić, Budimir S.
dc.creatorGajić, Mihajlo
dc.creatorBondžić, Bojan
dc.creatorDžambaski, Zdravko
dc.creatorKocić, Gordana
dc.creatorŠmelcerović, Andrija
dc.date.accessioned2021-04-26T14:37:39Z
dc.date.available2021-04-26T14:37:39Z
dc.date.issued2021
dc.identifier.urihttps://cer.ihtm.bg.ac.rs/handle/123456789/4499
dc.description.abstractExperimental Section: 1.1. Chemicals. 1.2. Compounds. 1.3. Evaluation of deoxyribonuclease I inhibition. 1.4. In silico molecular and ADMET properties. 1.5. In silico PAINS and promiscuity assessment. 1.6. Molecular docking. 1.6.1. Ligand preparation. 1.6.2. Receptor preparation 1.6.3. Binding site selection 1.6.4. Docking protocol 1.7. Molecular dynamics simulation . Table S1. Summary of the top five inhibitor-binding sites in DNase I. Additional references.sr
dc.language.isoensr
dc.publisherSwitzerland : Wiley-Blackwellsr
dc.relationinfo:eu-repo/grantAgreement/MESTD/inst-2020/200026/RS//sr
dc.relationinfo:eu-repo/grantAgreement/MESTD/inst-2020/200113/RS//sr
dc.relationThe University of Niš (Internal project No. 40)sr
dc.relation.isreferencedbyhttps://doi.org/10.1002/cbdv.202000996
dc.relation.isreferencedbyhttps://cer.ihtm.bg.ac.rs/handle/123456789/4498
dc.rightsopenAccesssr
dc.sourceChemistry and Biodisversitysr
dc.subjectDNase I inhibitorssr
dc.subjectenzyme inhibitionsr
dc.subjectmolecular dockingsr
dc.subjectmolecular dynamicssr
dc.titleSupporting information for: "Deoxyribonuclease I Inhibitory Properties, Molecular Docking and Molecular Dynamics Simulations of 1-(Pyrrolidin-2-yl)propan-2-one Derivatives"sr
dc.typedatasetsr
dc.rights.licenseBYsr
dcterms.abstractШмелцеровић, Aндрија; Бонджић, Бојан; Джамбаски, Здравко; Коцић, Гордана; Гајић, Михајло; Илић, Будимир С.;
dc.description.otherSupporting information for: Ilić, B. S., Gajić, M., Bondžić, B. P., Džambaski, z., Kocić, G.,& Šmelcerović, A. A. (2021). Deoxyribonuclease I Inhibitory Properties, Molecular Docking and Molecular Dynamics Simulations of 1-(Pyrrolidin-2-yl)propan-2-one Derivatives. Chemistry and Biodisversity, Wiley, 18(3), e2000996. [https://doi.org/10.1002/cbdv.202000996]
dc.description.otherPublished version of the article: [https://cer.ihtm.bg.ac.rs/handle/123456789/4498]
dc.description.otherAnimation of molecular dynamics simulations - Inhibitor 1/DNase I: [https://cer.ihtm.bg.ac.rs/handle/123456789/4500]
dc.description.otherAnimation of molecular dynamics simulations - Inhibitor 2/DNase I: [https://cer.ihtm.bg.ac.rs/handle/123456789/4501]
dc.identifier.fulltexthttp://cer.ihtm.bg.ac.rs/bitstream/id/19998/cbdv202000996-sup-0001-misc_information.pdf
dc.type.versionpublishedVersionsr


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