Supporting information for: "Deoxyribonuclease I Inhibitory Properties, Molecular Docking and Molecular Dynamics Simulations of 1-(Pyrrolidin-2-yl)propan-2-one Derivatives"
Autori
Ilić, Budimir S.Gajić, Mihajlo
Bondžić, Bojan
Džambaski, Zdravko
Kocić, Gordana
Šmelcerović, Andrija
Skup podataka (Objavljena verzija)
Metapodaci
Prikaz svih podataka o dokumentuApstrakt
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.
Ključne reči:
DNase I inhibitors / enzyme inhibition / molecular docking / molecular dynamicsIzvor:
Chemistry and Biodisversity, 2021Izdavač:
- Switzerland : Wiley-Blackwell
Finansiranje / projekti:
- Ministarstvo nauke, tehnološkog razvoja i inovacija Republike Srbije, institucionalno finansiranje - 200026 (Univerzitet u Beogradu, Institut za hemiju, tehnologiju i metalurgiju - IHTM) (RS-MESTD-inst-2020-200026)
- Ministarstvo nauke, tehnološkog razvoja i inovacija Republike Srbije, institucionalno finansiranje - 200113 (Univerzitet u Nišu, Medicinski fakultet) (RS-MESTD-inst-2020-200113)
- The University of Niš (Internal project No. 40)
Napomena:
- 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
- Published version of the article: https://cer.ihtm.bg.ac.rs/handle/123456789/4498
- Animation of molecular dynamics simulations - Inhibitor 1/DNase I: https://cer.ihtm.bg.ac.rs/handle/123456789/4500
- Animation of molecular dynamics simulations - Inhibitor 2/DNase I: https://cer.ihtm.bg.ac.rs/handle/123456789/4501
Povezane informacije:
- Povezani sadržaj
https://doi.org/10.1002/cbdv.202000996 - Povezani sadržaj
https://cer.ihtm.bg.ac.rs/handle/123456789/4498
Kolekcije
Institucija/grupa
IHTMTY - DATA AU - Ilić, Budimir S. AU - Gajić, Mihajlo AU - Bondžić, Bojan AU - Džambaski, Zdravko AU - Kocić, Gordana AU - Šmelcerović, Andrija PY - 2021 UR - https://cer.ihtm.bg.ac.rs/handle/123456789/4499 AB - 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. PB - Switzerland : Wiley-Blackwell T2 - Chemistry and Biodisversity T1 - Supporting information for: "Deoxyribonuclease I Inhibitory Properties, Molecular Docking and Molecular Dynamics Simulations of 1-(Pyrrolidin-2-yl)propan-2-one Derivatives" UR - https://hdl.handle.net/21.15107/rcub_cer_4499 ER -
@misc{ author = "Ilić, Budimir S. and Gajić, Mihajlo and Bondžić, Bojan and Džambaski, Zdravko and Kocić, Gordana and Šmelcerović, Andrija", year = "2021", 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.", publisher = "Switzerland : Wiley-Blackwell", journal = "Chemistry and Biodisversity", title = "Supporting information for: "Deoxyribonuclease I Inhibitory Properties, Molecular Docking and Molecular Dynamics Simulations of 1-(Pyrrolidin-2-yl)propan-2-one Derivatives"", url = "https://hdl.handle.net/21.15107/rcub_cer_4499" }
Ilić, B. S., Gajić, M., Bondžić, B., Džambaski, Z., Kocić, G.,& Šmelcerović, A.. (2021). Supporting information for: "Deoxyribonuclease I Inhibitory Properties, Molecular Docking and Molecular Dynamics Simulations of 1-(Pyrrolidin-2-yl)propan-2-one Derivatives". in Chemistry and Biodisversity Switzerland : Wiley-Blackwell.. https://hdl.handle.net/21.15107/rcub_cer_4499
Ilić BS, Gajić M, Bondžić B, Džambaski Z, Kocić G, Šmelcerović A. Supporting information for: "Deoxyribonuclease I Inhibitory Properties, Molecular Docking and Molecular Dynamics Simulations of 1-(Pyrrolidin-2-yl)propan-2-one Derivatives". in Chemistry and Biodisversity. 2021;. https://hdl.handle.net/21.15107/rcub_cer_4499 .
Ilić, Budimir S., Gajić, Mihajlo, Bondžić, Bojan, Džambaski, Zdravko, Kocić, Gordana, Šmelcerović, Andrija, "Supporting information for: "Deoxyribonuclease I Inhibitory Properties, Molecular Docking and Molecular Dynamics Simulations of 1-(Pyrrolidin-2-yl)propan-2-one Derivatives"" in Chemistry and Biodisversity (2021), https://hdl.handle.net/21.15107/rcub_cer_4499 .