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Pregled bibliografske jedinice broj: 1131171

Coumarin derivatives act as novel inhibitors of human dipeptidyl peptidase III: combined in vitro and in silico study


Agić, Dejan; Karnaš, Maja; Šubarić, Domagoj; Lončarić, Melita; Tomić, Sanja; Karačić, Zrinka; Bešlo, Drago; Rastija, Vesna; Molnar, Maja; Popović, Boris M.; Lisjak, Miroslav
Coumarin derivatives act as novel inhibitors of human dipeptidyl peptidase III: combined in vitro and in silico study // Pharmaceuticals, 14 (2021), 6; 540, 19 doi:10.3390/ph14060540 (međunarodna recenzija, članak, znanstveni)


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Naslov
Coumarin derivatives act as novel inhibitors of human dipeptidyl peptidase III: combined in vitro and in silico study

Autori
Agić, Dejan ; Karnaš, Maja ; Šubarić, Domagoj ; Lončarić, Melita ; Tomić, Sanja ; Karačić, Zrinka ; Bešlo, Drago ; Rastija, Vesna ; Molnar, Maja ; Popović, Boris M. ; Lisjak, Miroslav

Izvornik
Pharmaceuticals (1424-8247) 14 (2021), 6; 540, 19

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
dipeptidyl peptidase III ; coumarin derivatives ; inhibitor ; molecular modeling ; metalloproteinase

Sažetak
Dipeptidyl peptidase III (DPP III), a zinc- dependent exopeptidase, is a member of the metalloproteinase family M49 with distribution detected in almost all forms of life. Although the physiological role of human DPP III (hDPP III) is not yet fully elucidated, its involvement in pathophysiological processes such as mammalian pain modulation, blood pressure regulation, and cancer processes, underscores the need to find new hDPP III inhibitors. In this research, five series of structurally different coumarin derivatives were studied to provide a relationship between their inhibitory profile toward hDPP III combining an in vitro assay with an in silico molecular modeling study. The experimental results showed that 26 of the 40 tested compounds exhibited hDPP III inhibitory activity at a concentration of 10 µM. Compound 12 (3-benzoyl-7-hydroxy-2H-chromen-2-one) proved to be the most potent inhibitor with IC50 value of 1.10 μM. QSAR modeling indicates that the presence of larger substituents with double and triple bonds and aromatic hydroxyl groups on coumarin derivatives increases their inhibitory activity. Docking predicts that 12 binds to the region of inter-domain cleft of hDPP III while binding mode analysis obtained by MD simulations revealed the importance of 7- OH group on the coumarin core as well as enzyme residues Ile315, Ser317, Glu329, Phe381, Pro387, and Ile390 for the mechanism of the binding pattern and compound 12 stabilization. The present investigation, for the first time, provides an insight into the inhibitory effect of coumarin derivatives on this human metalloproteinase.

Izvorni jezik
Engleski

Znanstvena područja
Kemija, Biologija, Interdisciplinarne prirodne znanosti, Interdisciplinarne biotehničke znanosti



POVEZANOST RADA


Projekti:
HRZZ-IP-2018-01-2936 - Biološka važnost dipeptidil peptidaze III i njezin utjecaj na zdravlje čovjeka (DPP3BioRe) (Tomić, Sanja, HRZZ - 2018-01) ( POIROT)
HRZZ-UIP-2017-05-6593 - Zelene tehnologije u sintezi heterocikličkih spojeva (GREENNESS) (Molnar, Maja, HRZZ - 2017-05) ( POIROT)

Ustanove:
Fakultet agrobiotehničkih znanosti Osijek,
Institut "Ruđer Bošković", Zagreb,
Prehrambeno-tehnološki fakultet, Osijek

Poveznice na cjeloviti tekst rada:

doi www.mdpi.com fulir.irb.hr

Citiraj ovu publikaciju:

Agić, Dejan; Karnaš, Maja; Šubarić, Domagoj; Lončarić, Melita; Tomić, Sanja; Karačić, Zrinka; Bešlo, Drago; Rastija, Vesna; Molnar, Maja; Popović, Boris M.; Lisjak, Miroslav
Coumarin derivatives act as novel inhibitors of human dipeptidyl peptidase III: combined in vitro and in silico study // Pharmaceuticals, 14 (2021), 6; 540, 19 doi:10.3390/ph14060540 (međunarodna recenzija, članak, znanstveni)
Agić, D., Karnaš, M., Šubarić, D., Lončarić, M., Tomić, S., Karačić, Z., Bešlo, D., Rastija, V., Molnar, M., Popović, B. & Lisjak, M. (2021) Coumarin derivatives act as novel inhibitors of human dipeptidyl peptidase III: combined in vitro and in silico study. Pharmaceuticals, 14 (6), 540, 19 doi:10.3390/ph14060540.
@article{article, author = {Agi\'{c}, Dejan and Karna\v{s}, Maja and \v{S}ubari\'{c}, Domagoj and Lon\v{c}ari\'{c}, Melita and Tomi\'{c}, Sanja and Kara\v{c}i\'{c}, Zrinka and Be\v{s}lo, Drago and Rastija, Vesna and Molnar, Maja and Popovi\'{c}, Boris M. and Lisjak, Miroslav}, year = {2021}, pages = {19}, DOI = {10.3390/ph14060540}, chapter = {540}, keywords = {dipeptidyl peptidase III, coumarin derivatives, inhibitor, molecular modeling, metalloproteinase}, journal = {Pharmaceuticals}, doi = {10.3390/ph14060540}, volume = {14}, number = {6}, issn = {1424-8247}, title = {Coumarin derivatives act as novel inhibitors of human dipeptidyl peptidase III: combined in vitro and in silico study}, keyword = {dipeptidyl peptidase III, coumarin derivatives, inhibitor, molecular modeling, metalloproteinase}, chapternumber = {540} }
@article{article, author = {Agi\'{c}, Dejan and Karna\v{s}, Maja and \v{S}ubari\'{c}, Domagoj and Lon\v{c}ari\'{c}, Melita and Tomi\'{c}, Sanja and Kara\v{c}i\'{c}, Zrinka and Be\v{s}lo, Drago and Rastija, Vesna and Molnar, Maja and Popovi\'{c}, Boris M. and Lisjak, Miroslav}, year = {2021}, pages = {19}, DOI = {10.3390/ph14060540}, chapter = {540}, keywords = {dipeptidyl peptidase III, coumarin derivatives, inhibitor, molecular modeling, metalloproteinase}, journal = {Pharmaceuticals}, doi = {10.3390/ph14060540}, volume = {14}, number = {6}, issn = {1424-8247}, title = {Coumarin derivatives act as novel inhibitors of human dipeptidyl peptidase III: combined in vitro and in silico study}, keyword = {dipeptidyl peptidase III, coumarin derivatives, inhibitor, molecular modeling, metalloproteinase}, chapternumber = {540} }

Časopis indeksira:


  • Current Contents Connect (CCC)
  • Web of Science Core Collection (WoSCC)
    • Science Citation Index Expanded (SCI-EXP)
    • SCI-EXP, SSCI i/ili A&HCI
  • Scopus


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