TY  - JOUR
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/123456789/4498
AB  - 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.
PB  - Switzerland :Wiley-Blackwell
T2  - Chemistry and Biodisversity
T1  - Deoxyribonuclease I Inhibitory Properties, Molecular Docking and Molecular Dynamics Simulations of 1-(Pyrrolidin-2-yl)propan-2-one Derivatives
VL  - 18
IS  - 3
SP  - e2000996
DO  - 10.1002/cbdv.202000996
ER  - 

@article{
author = "Ilić, Budimir S. and Gajić, Mihajlo and Bondžić, Bojan and Džambaski, Zdravko and Kocić, Gordana and Šmelcerović, Andrija",
year = "2021",
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.",
publisher = "Switzerland :Wiley-Blackwell",
journal = "Chemistry and Biodisversity",
title = "Deoxyribonuclease I Inhibitory Properties, Molecular Docking and Molecular Dynamics Simulations of 1-(Pyrrolidin-2-yl)propan-2-one Derivatives",
volume = "18",
number = "3",
pages = "e2000996",
doi = "10.1002/cbdv.202000996"
}

Ilić, B. S., Gajić, M., Bondžić, B., Džambaski, Z., Kocić, G.,& Šmelcerović, A.. (2021). 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., 18(3), e2000996.
https://doi.org/10.1002/cbdv.202000996

Ilić BS, Gajić M, Bondžić B, Džambaski Z, Kocić G, Šmelcerović A. Deoxyribonuclease I Inhibitory Properties, Molecular Docking and Molecular Dynamics Simulations of 1-(Pyrrolidin-2-yl)propan-2-one Derivatives. in Chemistry and Biodisversity. 2021;18(3):e2000996.
doi:10.1002/cbdv.202000996 .

Ilić, Budimir S., Gajić, Mihajlo, Bondžić, Bojan, Džambaski, Zdravko, Kocić, Gordana, Šmelcerović, Andrija, "Deoxyribonuclease I Inhibitory Properties, Molecular Docking and Molecular Dynamics Simulations of 1-(Pyrrolidin-2-yl)propan-2-one Derivatives" in Chemistry and Biodisversity, 18, no. 3 (2021):e2000996,
https://doi.org/10.1002/cbdv.202000996 . .

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 .

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/123456789/4500
AB  - Animation of molecular dynamics simulations: 1‐[1‐(4‐methoxyphenyl)pyrrolidin‐2‐yl]propan‐2‐one / DNase I
PB  - Switzerland : Wiley-Blackwell
T2  - Chemistry and Biodisversity
T1  - Supporting data for: "Deoxyribonuclease I Inhibitory Properties, Molecular Docking and Molecular Dynamics Simulations of 1-(Pyrrolidin-2-yl)propan-2-one Derivatives". Animation of molecular dynamics simulations I.
UR  - https://hdl.handle.net/21.15107/rcub_cer_4500
ER  - 

@misc{
author = "Ilić, Budimir S. and Gajić, Mihajlo and Bondžić, Bojan and Džambaski, Zdravko and Kocić, Gordana and Šmelcerović, Andrija",
year = "2021",
abstract = "Animation of molecular dynamics simulations: 1‐[1‐(4‐methoxyphenyl)pyrrolidin‐2‐yl]propan‐2‐one / DNase I",
publisher = "Switzerland : Wiley-Blackwell",
journal = "Chemistry and Biodisversity",
title = "Supporting data for: "Deoxyribonuclease I Inhibitory Properties, Molecular Docking and Molecular Dynamics Simulations of 1-(Pyrrolidin-2-yl)propan-2-one Derivatives". Animation of molecular dynamics simulations I.",
url = "https://hdl.handle.net/21.15107/rcub_cer_4500"
}

Ilić, B. S., Gajić, M., Bondžić, B., Džambaski, Z., Kocić, G.,& Šmelcerović, A.. (2021). Supporting data for: "Deoxyribonuclease I Inhibitory Properties, Molecular Docking and Molecular Dynamics Simulations of 1-(Pyrrolidin-2-yl)propan-2-one Derivatives". Animation of molecular dynamics simulations I.. in Chemistry and Biodisversity
Switzerland : Wiley-Blackwell..
https://hdl.handle.net/21.15107/rcub_cer_4500

Ilić BS, Gajić M, Bondžić B, Džambaski Z, Kocić G, Šmelcerović A. Supporting data for: "Deoxyribonuclease I Inhibitory Properties, Molecular Docking and Molecular Dynamics Simulations of 1-(Pyrrolidin-2-yl)propan-2-one Derivatives". Animation of molecular dynamics simulations I.. in Chemistry and Biodisversity. 2021;.
https://hdl.handle.net/21.15107/rcub_cer_4500 .

Ilić, Budimir S., Gajić, Mihajlo, Bondžić, Bojan, Džambaski, Zdravko, Kocić, Gordana, Šmelcerović, Andrija, "Supporting data for: "Deoxyribonuclease I Inhibitory Properties, Molecular Docking and Molecular Dynamics Simulations of 1-(Pyrrolidin-2-yl)propan-2-one Derivatives". Animation of molecular dynamics simulations I." in Chemistry and Biodisversity (2021),
https://hdl.handle.net/21.15107/rcub_cer_4500 .

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/123456789/4501
AB  - Animation of molecular dynamics simulations: 1‐[1‐(3,4,5‐trimethoxyphenyl)pyrrolidin‐2‐yl]propan‐2‐one / DNase I
PB  - Switzerland : Wiley-Blackwell
T2  - Chemistry and Biodisversity
T1  - Supporting data for: "Deoxyribonuclease I Inhibitory Properties, Molecular Docking and Molecular Dynamics Simulations of 1-(Pyrrolidin-2-yl)propan-2-one Derivatives". Animation of molecular dynamics simulations II.
UR  - https://hdl.handle.net/21.15107/rcub_cer_4501
ER  - 

@misc{
author = "Ilić, Budimir S. and Gajić, Mihajlo and Bondžić, Bojan and Džambaski, Zdravko and Kocić, Gordana and Šmelcerović, Andrija",
year = "2021",
abstract = "Animation of molecular dynamics simulations: 1‐[1‐(3,4,5‐trimethoxyphenyl)pyrrolidin‐2‐yl]propan‐2‐one / DNase I",
publisher = "Switzerland : Wiley-Blackwell",
journal = "Chemistry and Biodisversity",
title = "Supporting data for: "Deoxyribonuclease I Inhibitory Properties, Molecular Docking and Molecular Dynamics Simulations of 1-(Pyrrolidin-2-yl)propan-2-one Derivatives". Animation of molecular dynamics simulations II.",
url = "https://hdl.handle.net/21.15107/rcub_cer_4501"
}

Ilić, B. S., Gajić, M., Bondžić, B., Džambaski, Z., Kocić, G.,& Šmelcerović, A.. (2021). Supporting data for: "Deoxyribonuclease I Inhibitory Properties, Molecular Docking and Molecular Dynamics Simulations of 1-(Pyrrolidin-2-yl)propan-2-one Derivatives". Animation of molecular dynamics simulations II.. in Chemistry and Biodisversity
Switzerland : Wiley-Blackwell..
https://hdl.handle.net/21.15107/rcub_cer_4501

Ilić BS, Gajić M, Bondžić B, Džambaski Z, Kocić G, Šmelcerović A. Supporting data for: "Deoxyribonuclease I Inhibitory Properties, Molecular Docking and Molecular Dynamics Simulations of 1-(Pyrrolidin-2-yl)propan-2-one Derivatives". Animation of molecular dynamics simulations II.. in Chemistry and Biodisversity. 2021;.
https://hdl.handle.net/21.15107/rcub_cer_4501 .

Ilić, Budimir S., Gajić, Mihajlo, Bondžić, Bojan, Džambaski, Zdravko, Kocić, Gordana, Šmelcerović, Andrija, "Supporting data for: "Deoxyribonuclease I Inhibitory Properties, Molecular Docking and Molecular Dynamics Simulations of 1-(Pyrrolidin-2-yl)propan-2-one Derivatives". Animation of molecular dynamics simulations II." in Chemistry and Biodisversity (2021),
https://hdl.handle.net/21.15107/rcub_cer_4501 .