TY  - JOUR
AU  - Erić, Slavica
AU  - Cvijetić, Ilija
AU  - Zloh, Mire
PY  - 2021
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/4603
AB  - Metabolism of sulfur (sulfur assimilation pathway, SAP) is one of the key pathways for the pathogenesis and survival of persistant bacteria, such as Mycobacterium tuberculosis (Mtb), in the latent period. Adenosine 5'-phosphosulfate reductase (APSR) is an important enzyme involved in the SAP, absent from the human body, so it might represent a valid target for development of new antituberculosis drugs. This work aimed to develop 3D-QSAR model based on the crystal structure of APSR from Pseudomonas aeruginosa, which shows high degree of homology with APSR from Mtb, in complex with its substrate, adenosine 5'-phosphosulfate (APS). 3D-QSAR model was built from a set of 16 nucleotide analogues of APS using alignment-independent descriptors derived from molecular interaction fields (MIF). The model improves the understanding of the key characteristics of molecules necessary for the interaction with target, and enables the rational design of novel small molecule inhibitors of Mtb APSR.
AB  - Метаболизам  сумпора (пут асимилације  сумпора, SAP) један је од кључних путева  за  патогенезу  и  преживљавање  Mycobacterium  tuberculosis  (Mtb)  у  латентном  периоду.  Аденозин  5'-фосфосфат  редуктаза  (APSR)  је  значајан  ензим  који  је  укључен  у  SAP,  не  налази се у људском организму и може бити валиднo циљно место за развој нових анти- туберкулотика.  Циљ  овог  рада  је  развој  3D-QSAR  модела  који  се  заснива  на  кристалној  структури APSR из Pseudomonas aeruginosa, који има висок степен хомологије са APSR из  Mtb, у комплексу са супстратом, аденозин 5'-фосфoсулфатом (APS). 3D-QSAR модел је  постављен коришћењем сета 16 нуклеотидних аналога APS применом дескриптора неза- висних од полазних тачака, изведених из поља молекуларних интеракција (MIF). Модел  служи  за  боље  разумевање  кључних  карактеристика  молекула  неопходних  за  интерак- цију са циљним местом, у сврху рационалног дизајнирања малих молекула, инхибитора  APSR из Mtb.
PB  - Belgrade : Serbian Chemical Society
T2  - Journal of the Serbian Chemical Society
T1  - 3D-QSAR study of adenosine 5'-phosphosulfate (APS) analouges as ligands for APS reductase
VL  - 86
IS  - 6
SP  - 561
EP  - 570
DO  - 10.2298/JSC201128015E
ER  - 

@article{
author = "Erić, Slavica and Cvijetić, Ilija and Zloh, Mire",
year = "2021",
abstract = "Metabolism of sulfur (sulfur assimilation pathway, SAP) is one of the key pathways for the pathogenesis and survival of persistant bacteria, such as Mycobacterium tuberculosis (Mtb), in the latent period. Adenosine 5'-phosphosulfate reductase (APSR) is an important enzyme involved in the SAP, absent from the human body, so it might represent a valid target for development of new antituberculosis drugs. This work aimed to develop 3D-QSAR model based on the crystal structure of APSR from Pseudomonas aeruginosa, which shows high degree of homology with APSR from Mtb, in complex with its substrate, adenosine 5'-phosphosulfate (APS). 3D-QSAR model was built from a set of 16 nucleotide analogues of APS using alignment-independent descriptors derived from molecular interaction fields (MIF). The model improves the understanding of the key characteristics of molecules necessary for the interaction with target, and enables the rational design of novel small molecule inhibitors of Mtb APSR., Метаболизам  сумпора (пут асимилације  сумпора, SAP) један је од кључних путева  за  патогенезу  и  преживљавање  Mycobacterium  tuberculosis  (Mtb)  у  латентном  периоду.  Аденозин  5'-фосфосфат  редуктаза  (APSR)  је  значајан  ензим  који  је  укључен  у  SAP,  не  налази се у људском организму и може бити валиднo циљно место за развој нових анти- туберкулотика.  Циљ  овог  рада  је  развој  3D-QSAR  модела  који  се  заснива  на  кристалној  структури APSR из Pseudomonas aeruginosa, који има висок степен хомологије са APSR из  Mtb, у комплексу са супстратом, аденозин 5'-фосфoсулфатом (APS). 3D-QSAR модел је  постављен коришћењем сета 16 нуклеотидних аналога APS применом дескриптора неза- висних од полазних тачака, изведених из поља молекуларних интеракција (MIF). Модел  служи  за  боље  разумевање  кључних  карактеристика  молекула  неопходних  за  интерак- цију са циљним местом, у сврху рационалног дизајнирања малих молекула, инхибитора  APSR из Mtb.",
publisher = "Belgrade : Serbian Chemical Society",
journal = "Journal of the Serbian Chemical Society",
title = "3D-QSAR study of adenosine 5'-phosphosulfate (APS) analouges as ligands for APS reductase",
volume = "86",
number = "6",
pages = "561-570",
doi = "10.2298/JSC201128015E"
}

Erić, S., Cvijetić, I.,& Zloh, M.. (2021). 3D-QSAR study of adenosine 5'-phosphosulfate (APS) analouges as ligands for APS reductase. in Journal of the Serbian Chemical Society
Belgrade : Serbian Chemical Society., 86(6), 561-570.
https://doi.org/10.2298/JSC201128015E

Erić S, Cvijetić I, Zloh M. 3D-QSAR study of adenosine 5'-phosphosulfate (APS) analouges as ligands for APS reductase. in Journal of the Serbian Chemical Society. 2021;86(6):561-570.
doi:10.2298/JSC201128015E .

Erić, Slavica, Cvijetić, Ilija, Zloh, Mire, "3D-QSAR study of adenosine 5'-phosphosulfate (APS) analouges as ligands for APS reductase" in Journal of the Serbian Chemical Society, 86, no. 6 (2021):561-570,
https://doi.org/10.2298/JSC201128015E . .

TY  - DATA
AU  - Marković, Violeta
AU  - Erić, Slavica
AU  - Stanojković, Tatjana
AU  - Gligorijević, Nevenka
AU  - Aranđelović, Sandra
AU  - Todorović, Nina
AU  - Trifunović, Snežana S.
AU  - Manojlović, Nedeljko
AU  - Jelić, Ratomir
AU  - Joksović, Milan D.
PY  - 2011
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3573
PB  - Pergamon-Elsevier Science Ltd, Oxford
T2  - Bioorganic and Medicinal Chemistry Letters
T1  - Supplementary data for article: Marković, V.; Erić, S.; Stanojković, T.; Gligorijević, N.; Aranđelović, S.; Todorović, N.; Trifunović, S. S.; Manojlović, N.; Jelic, R.; Joksović, M. D. Antiproliferative Activity and QSAR Studies of a Series of New 4-Aminomethylidene Derivatives of Some Pyrazol-5-Ones. Bioorganic and Medicinal Chemistry Letters 2011, 21 (15), 4416–4421. https://doi.org/10.1016/j.bmcl.2011.06.025
UR  - https://hdl.handle.net/21.15107/rcub_cherry_3573
ER  - 

@misc{
author = "Marković, Violeta and Erić, Slavica and Stanojković, Tatjana and Gligorijević, Nevenka and Aranđelović, Sandra and Todorović, Nina and Trifunović, Snežana S. and Manojlović, Nedeljko and Jelić, Ratomir and Joksović, Milan D.",
year = "2011",
publisher = "Pergamon-Elsevier Science Ltd, Oxford",
journal = "Bioorganic and Medicinal Chemistry Letters",
title = "Supplementary data for article: Marković, V.; Erić, S.; Stanojković, T.; Gligorijević, N.; Aranđelović, S.; Todorović, N.; Trifunović, S. S.; Manojlović, N.; Jelic, R.; Joksović, M. D. Antiproliferative Activity and QSAR Studies of a Series of New 4-Aminomethylidene Derivatives of Some Pyrazol-5-Ones. Bioorganic and Medicinal Chemistry Letters 2011, 21 (15), 4416–4421. https://doi.org/10.1016/j.bmcl.2011.06.025",
url = "https://hdl.handle.net/21.15107/rcub_cherry_3573"
}

Marković, V., Erić, S., Stanojković, T., Gligorijević, N., Aranđelović, S., Todorović, N., Trifunović, S. S., Manojlović, N., Jelić, R.,& Joksović, M. D.. (2011). Supplementary data for article: Marković, V.; Erić, S.; Stanojković, T.; Gligorijević, N.; Aranđelović, S.; Todorović, N.; Trifunović, S. S.; Manojlović, N.; Jelic, R.; Joksović, M. D. Antiproliferative Activity and QSAR Studies of a Series of New 4-Aminomethylidene Derivatives of Some Pyrazol-5-Ones. Bioorganic and Medicinal Chemistry Letters 2011, 21 (15), 4416–4421. https://doi.org/10.1016/j.bmcl.2011.06.025. in Bioorganic and Medicinal Chemistry Letters
Pergamon-Elsevier Science Ltd, Oxford..
https://hdl.handle.net/21.15107/rcub_cherry_3573

Marković V, Erić S, Stanojković T, Gligorijević N, Aranđelović S, Todorović N, Trifunović SS, Manojlović N, Jelić R, Joksović MD. Supplementary data for article: Marković, V.; Erić, S.; Stanojković, T.; Gligorijević, N.; Aranđelović, S.; Todorović, N.; Trifunović, S. S.; Manojlović, N.; Jelic, R.; Joksović, M. D. Antiproliferative Activity and QSAR Studies of a Series of New 4-Aminomethylidene Derivatives of Some Pyrazol-5-Ones. Bioorganic and Medicinal Chemistry Letters 2011, 21 (15), 4416–4421. https://doi.org/10.1016/j.bmcl.2011.06.025. in Bioorganic and Medicinal Chemistry Letters. 2011;.
https://hdl.handle.net/21.15107/rcub_cherry_3573 .

Marković, Violeta, Erić, Slavica, Stanojković, Tatjana, Gligorijević, Nevenka, Aranđelović, Sandra, Todorović, Nina, Trifunović, Snežana S., Manojlović, Nedeljko, Jelić, Ratomir, Joksović, Milan D., "Supplementary data for article: Marković, V.; Erić, S.; Stanojković, T.; Gligorijević, N.; Aranđelović, S.; Todorović, N.; Trifunović, S. S.; Manojlović, N.; Jelic, R.; Joksović, M. D. Antiproliferative Activity and QSAR Studies of a Series of New 4-Aminomethylidene Derivatives of Some Pyrazol-5-Ones. Bioorganic and Medicinal Chemistry Letters 2011, 21 (15), 4416–4421. https://doi.org/10.1016/j.bmcl.2011.06.025" in Bioorganic and Medicinal Chemistry Letters (2011),
https://hdl.handle.net/21.15107/rcub_cherry_3573 .

TY  - JOUR
AU  - Marković, Violeta
AU  - Erić, Slavica
AU  - Stanojković, Tatjana
AU  - Gligorijević, Nevenka
AU  - Aranđelović, Sandra
AU  - Todorović, Nina
AU  - Trifunović, Snežana S.
AU  - Manojlović, Nedeljko
AU  - Jelić, Ratomir
AU  - Joksović, Milan D.
PY  - 2011
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/1175
AB  - Twenty five 4-aminomethylidene derivatives obtained from 3-phenyl-2-pyrazolin-5-one and 1,3-diphenyl-2-pyrazolin-5-one were synthesized and tested for their antiproliferative activity against human breast cancer MDA-MB-361 and MDA-MB-453 cell lines. The compounds derived from 1,3-diphenyl-2-pyrazolin-5-one exhibited the most remarkable activity in the treatment of both cell lines. In vitro antiproliferative activities were accompanied by an important apoptotic fraction of both cell lines; also, compounds inhibited key endothelial cell functions implicated in invasion and angiogenesis. QSAR methods were performed in order to analyze the influence of structural features of the compounds investigated on the antiproliferative potential on MDA-MB-361 and MDA-MB-453 cancer cells. One-parameter heuristic analysis was performed and different whole molecule and fragmental descriptors were considered for rationalization of mechanism of interaction of these compounds with active place of hypothetical target included in tumorigenesis.
PB  - Pergamon-Elsevier Science Ltd, Oxford
T2  - Bioorganic and Medicinal Chemistry Letters
T1  - Antiproliferative activity and QSAR studies of a series of new 4-aminomethylidene derivatives of some pyrazol-5-ones
VL  - 21
IS  - 15
SP  - 4416
EP  - 4421
DO  - 10.1016/j.bmcl.2011.06.025
ER  - 

@article{
author = "Marković, Violeta and Erić, Slavica and Stanojković, Tatjana and Gligorijević, Nevenka and Aranđelović, Sandra and Todorović, Nina and Trifunović, Snežana S. and Manojlović, Nedeljko and Jelić, Ratomir and Joksović, Milan D.",
year = "2011",
abstract = "Twenty five 4-aminomethylidene derivatives obtained from 3-phenyl-2-pyrazolin-5-one and 1,3-diphenyl-2-pyrazolin-5-one were synthesized and tested for their antiproliferative activity against human breast cancer MDA-MB-361 and MDA-MB-453 cell lines. The compounds derived from 1,3-diphenyl-2-pyrazolin-5-one exhibited the most remarkable activity in the treatment of both cell lines. In vitro antiproliferative activities were accompanied by an important apoptotic fraction of both cell lines; also, compounds inhibited key endothelial cell functions implicated in invasion and angiogenesis. QSAR methods were performed in order to analyze the influence of structural features of the compounds investigated on the antiproliferative potential on MDA-MB-361 and MDA-MB-453 cancer cells. One-parameter heuristic analysis was performed and different whole molecule and fragmental descriptors were considered for rationalization of mechanism of interaction of these compounds with active place of hypothetical target included in tumorigenesis.",
publisher = "Pergamon-Elsevier Science Ltd, Oxford",
journal = "Bioorganic and Medicinal Chemistry Letters",
title = "Antiproliferative activity and QSAR studies of a series of new 4-aminomethylidene derivatives of some pyrazol-5-ones",
volume = "21",
number = "15",
pages = "4416-4421",
doi = "10.1016/j.bmcl.2011.06.025"
}

Marković, V., Erić, S., Stanojković, T., Gligorijević, N., Aranđelović, S., Todorović, N., Trifunović, S. S., Manojlović, N., Jelić, R.,& Joksović, M. D.. (2011). Antiproliferative activity and QSAR studies of a series of new 4-aminomethylidene derivatives of some pyrazol-5-ones. in Bioorganic and Medicinal Chemistry Letters
Pergamon-Elsevier Science Ltd, Oxford., 21(15), 4416-4421.
https://doi.org/10.1016/j.bmcl.2011.06.025

Marković V, Erić S, Stanojković T, Gligorijević N, Aranđelović S, Todorović N, Trifunović SS, Manojlović N, Jelić R, Joksović MD. Antiproliferative activity and QSAR studies of a series of new 4-aminomethylidene derivatives of some pyrazol-5-ones. in Bioorganic and Medicinal Chemistry Letters. 2011;21(15):4416-4421.
doi:10.1016/j.bmcl.2011.06.025 .

Marković, Violeta, Erić, Slavica, Stanojković, Tatjana, Gligorijević, Nevenka, Aranđelović, Sandra, Todorović, Nina, Trifunović, Snežana S., Manojlović, Nedeljko, Jelić, Ratomir, Joksović, Milan D., "Antiproliferative activity and QSAR studies of a series of new 4-aminomethylidene derivatives of some pyrazol-5-ones" in Bioorganic and Medicinal Chemistry Letters, 21, no. 15 (2011):4416-4421,
https://doi.org/10.1016/j.bmcl.2011.06.025 . .