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Supporting information for: "Deoxyribonuclease I Inhibitory Properties, Molecular Docking and Molecular Dynamics Simulations of 1-(Pyrrolidin-2-yl)propan-2-one Derivatives"
dc.creator | Ilić, Budimir S. | |
dc.creator | Gajić, Mihajlo | |
dc.creator | Bondžić, Bojan | |
dc.creator | Džambaski, Zdravko | |
dc.creator | Kocić, Gordana | |
dc.creator | Šmelcerović, Andrija | |
dc.date.accessioned | 2021-04-26T14:37:39Z | |
dc.date.available | 2021-04-26T14:37:39Z | |
dc.date.issued | 2021 | |
dc.identifier.uri | https://cer.ihtm.bg.ac.rs/handle/123456789/4499 | |
dc.description.abstract | Experimental 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.iso | en | sr |
dc.publisher | Switzerland : Wiley-Blackwell | sr |
dc.relation | info:eu-repo/grantAgreement/MESTD/inst-2020/200026/RS// | sr |
dc.relation | info:eu-repo/grantAgreement/MESTD/inst-2020/200113/RS// | sr |
dc.relation | The University of Niš (Internal project No. 40) | sr |
dc.relation.isreferencedby | https://doi.org/10.1002/cbdv.202000996 | |
dc.relation.isreferencedby | https://cer.ihtm.bg.ac.rs/handle/123456789/4498 | |
dc.rights | openAccess | sr |
dc.rights.uri | https://creativecommons.org/licenses/by/4.0/ | |
dc.source | Chemistry and Biodisversity | sr |
dc.subject | DNase I inhibitors | sr |
dc.subject | enzyme inhibition | sr |
dc.subject | molecular docking | sr |
dc.subject | molecular dynamics | sr |
dc.title | Supporting information for: "Deoxyribonuclease I Inhibitory Properties, Molecular Docking and Molecular Dynamics Simulations of 1-(Pyrrolidin-2-yl)propan-2-one Derivatives" | sr |
dc.type | dataset | sr |
dc.rights.license | BY | sr |
dcterms.abstract | Шмелцеровић, Aндрија; Бонджић, Бојан; Джамбаски, Здравко; Коцић, Гордана; Гајић, Михајло; Илић, Будимир С.; | |
dc.description.other | Supporting 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.other | Published version of the article: [https://cer.ihtm.bg.ac.rs/handle/123456789/4498] | |
dc.description.other | Animation of molecular dynamics simulations - Inhibitor 1/DNase I: [https://cer.ihtm.bg.ac.rs/handle/123456789/4500] | |
dc.description.other | Animation of molecular dynamics simulations - Inhibitor 2/DNase I: [https://cer.ihtm.bg.ac.rs/handle/123456789/4501] | |
dc.identifier.rcub | https://hdl.handle.net/21.15107/rcub_cer_4499 | |
dc.identifier.fulltext | https://cer.ihtm.bg.ac.rs/bitstream/id/19998/cbdv202000996-sup-0001-misc_information.pdf | |
dc.type.version | publishedVersion | sr |