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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 | 2021-04-26T14:11:38Z | |
dc.date.available | 2021-04-26T14:11:38Z | |
dc.date.issued | 2021 | |
dc.identifier.issn | 1612-1872 | |
dc.identifier.issn | 1612-1880 | |
dc.identifier.uri | https://cer.ihtm.bg.ac.rs/handle/123456789/4498 | |
dc.description.abstract | Deoxyribonuclease I (DNase I) inhibitory properties of two 1-(pyrrolidin-2-yl)propan-2-one derivatives were examined in vitro. Determined IC50 values of 1-[1-(4-methoxyphenyl)pyrrolidin-2-yl]propan-2-one (1) (192.13±16.95 μM) and 1-[1-(3,4,5-trimethoxyphenyl)pyrrolidin-2-yl]propan-2-one (2) (132.62±9.92 μM) exceed IC50 value of crystal violet, used as a positive control, 1.89- and 2.73-times, respectively. Compounds are predicted to be nontoxic and to have favorable pharmacokinetic profiles, with high gastrointestinal absorption and blood-brain barrier permeability. Molecular docking and molecular dynamics simulations suggest that interactions with Glu 39, Glu 78, Arg 111, Pro 137, Asp 251 and His 252 are an important factor for inhibitors affinity toward the DNase I. Determined inhibitory properties along with predicted ADMET profiles and observed interactions would be beneficial for the discovery of new active 1-(pyrrolidin-2-yl)propan-2-one-based inhibitors of DNase I. | 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://cer.ihtm.bg.ac.rs/handle/123456789/4499 | |
dc.relation.isreferencedby | https://cer.ihtm.bg.ac.rs/handle/123456789/4500 | |
dc.relation.isreferencedby | https://cer.ihtm.bg.ac.rs/handle/123456789/4501 | |
dc.rights | restrictedAccess | sr |
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 | Deoxyribonuclease I Inhibitory Properties, Molecular Docking and Molecular Dynamics Simulations of 1-(Pyrrolidin-2-yl)propan-2-one Derivatives | sr |
dc.type | article | sr |
dc.rights.license | ARR | sr |
dcterms.abstract | Джамбаски, Здравко; Шмелцеровић, Aндрија; Коцић, Гордана; Илић, Будимир С.; Бонджић, Бојан; Гајић, Михајло; | |
dc.citation.volume | 18 | |
dc.citation.issue | 3 | |
dc.citation.spage | e2000996 | |
dc.citation.rank | M23~ | |
dc.description.other | Supporting information: [https://cer.ihtm.bg.ac.rs/handle/123456789/4499] | |
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.pmid | 33529484 | |
dc.identifier.doi | 10.1002/cbdv.202000996 | |
dc.identifier.scopus | 2-s2.0-85101078713 | |
dc.identifier.wos | 000618724200001 | |
dc.type.version | publishedVersion | sr |