Supporting information for: "Deoxyribonuclease I Inhibitory Properties, Molecular Docking and Molecular Dynamics Simulations of 1-(Pyrrolidin-2-yl)propan-2-one Derivatives"

Ilić, Budimir S.; Gajić, Mihajlo; Bondžić, Bojan; Džambaski, Zdravko; Kocić, Gordana; Šmelcerović, Andrija

2021

cbdv202000996-sup-0001-misc_information.pdf (297.0Kb)

Authors

Ilić, Budimir S.

Gajić, Mihajlo
Bondžić, Bojan

Džambaski, Zdravko

Kocić, Gordana

Šmelcerović, Andrija

Dataset (Published version)

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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.

Keywords:

DNase I inhibitors / enzyme inhibition / molecular docking / molecular dynamics

Source:
Chemistry and Biodisversity, 2021

Publisher:

Switzerland : Wiley-Blackwell

Funding / projects:

Ministry of Education, Science and Technological Development, Republic of Serbia, Grant no. 200026 (University of Belgrade, Institute of Chemistry, Technology and Metallurgy - IChTM) (RS-200026)
Ministry of Education, Science and Technological Development, Republic of Serbia, Grant no. 200113 (Univeristy of Niš, Faculty of Medicine) (RS-200113)
The University of Niš (Internal project No. 40)

Note:

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

TY  - 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 .