Evaluation of Biological Activity and Computer-Aided Design of New Soft Glucocorticoids
Samo za registrovane korisnike
2017
Autori
Dobričić, VladimirJaćević, Vesna
Vučićević, Jelica
Nikolić, Katarina
Vladimirov, Sote
Čudina, Olivera
Članak u časopisu (Objavljena verzija)
Metapodaci
Prikaz svih podataka o dokumentuApstrakt
Soft glucocorticoids are compounds that are biotransformed to inactive and non-toxic metabolites and have fewer side effects than traditional glucocorticoids. A new class of 17-carboxamide steroids has been recently introduced by our group. In this study, local anti-inflammatory activity of these derivatives was evaluated by use of the croton oil-induced ear edema test. Glucocorticoids with the highest maximal edema inhibition (MEI) were pointed out, and the systemic side effects of those with the lowest EC50 values were significantly lower in comparison to dexamethasone. A 3D-QSAR model was created and employed for the design of 27 compounds. By use of the sequential combination of ligand-based and structure-based virtual screening, three compounds were selected from the ChEMBL library and used as a starting point for the design of 15 derivatives. Molecular docking analysis of the designed derivatives with the highest predicted MEI and relative glucocorticoid receptor binding affinity... (20, 22, 24-1, 25-1, 27, VS7, VS13, and VS14) confirmed the presence of interactions with the glucocorticoid receptor that are important for the activity.
Izvor:
Archiv der Pharmazie, 2017, 350, 5Izdavač:
- Wiley-VCH Verlag GMBH, Weinheim
Finansiranje / projekti:
- Razvoj molekula sa antiinflamatornim i kardioproaktivnim dejstvom: strukturne modifikacije, modelovanje, fizičkohemijska karakterizacija i formulaciona ispitivanja (RS-MESTD-Basic Research (BR or ON)-172041)
DOI: 10.1002/ardp.201600383
ISSN: 0365-6233
PubMed: 28418199
WoS: 000400576700003
Scopus: 2-s2.0-85018833583
Institucija/grupa
PharmacyTY - JOUR AU - Dobričić, Vladimir AU - Jaćević, Vesna AU - Vučićević, Jelica AU - Nikolić, Katarina AU - Vladimirov, Sote AU - Čudina, Olivera PY - 2017 UR - https://farfar.pharmacy.bg.ac.rs/handle/123456789/3001 AB - Soft glucocorticoids are compounds that are biotransformed to inactive and non-toxic metabolites and have fewer side effects than traditional glucocorticoids. A new class of 17-carboxamide steroids has been recently introduced by our group. In this study, local anti-inflammatory activity of these derivatives was evaluated by use of the croton oil-induced ear edema test. Glucocorticoids with the highest maximal edema inhibition (MEI) were pointed out, and the systemic side effects of those with the lowest EC50 values were significantly lower in comparison to dexamethasone. A 3D-QSAR model was created and employed for the design of 27 compounds. By use of the sequential combination of ligand-based and structure-based virtual screening, three compounds were selected from the ChEMBL library and used as a starting point for the design of 15 derivatives. Molecular docking analysis of the designed derivatives with the highest predicted MEI and relative glucocorticoid receptor binding affinity (20, 22, 24-1, 25-1, 27, VS7, VS13, and VS14) confirmed the presence of interactions with the glucocorticoid receptor that are important for the activity. PB - Wiley-VCH Verlag GMBH, Weinheim T2 - Archiv der Pharmazie T1 - Evaluation of Biological Activity and Computer-Aided Design of New Soft Glucocorticoids VL - 350 IS - 5 DO - 10.1002/ardp.201600383 ER -
@article{ author = "Dobričić, Vladimir and Jaćević, Vesna and Vučićević, Jelica and Nikolić, Katarina and Vladimirov, Sote and Čudina, Olivera", year = "2017", abstract = "Soft glucocorticoids are compounds that are biotransformed to inactive and non-toxic metabolites and have fewer side effects than traditional glucocorticoids. A new class of 17-carboxamide steroids has been recently introduced by our group. In this study, local anti-inflammatory activity of these derivatives was evaluated by use of the croton oil-induced ear edema test. Glucocorticoids with the highest maximal edema inhibition (MEI) were pointed out, and the systemic side effects of those with the lowest EC50 values were significantly lower in comparison to dexamethasone. A 3D-QSAR model was created and employed for the design of 27 compounds. By use of the sequential combination of ligand-based and structure-based virtual screening, three compounds were selected from the ChEMBL library and used as a starting point for the design of 15 derivatives. Molecular docking analysis of the designed derivatives with the highest predicted MEI and relative glucocorticoid receptor binding affinity (20, 22, 24-1, 25-1, 27, VS7, VS13, and VS14) confirmed the presence of interactions with the glucocorticoid receptor that are important for the activity.", publisher = "Wiley-VCH Verlag GMBH, Weinheim", journal = "Archiv der Pharmazie", title = "Evaluation of Biological Activity and Computer-Aided Design of New Soft Glucocorticoids", volume = "350", number = "5", doi = "10.1002/ardp.201600383" }
Dobričić, V., Jaćević, V., Vučićević, J., Nikolić, K., Vladimirov, S.,& Čudina, O.. (2017). Evaluation of Biological Activity and Computer-Aided Design of New Soft Glucocorticoids. in Archiv der Pharmazie Wiley-VCH Verlag GMBH, Weinheim., 350(5). https://doi.org/10.1002/ardp.201600383
Dobričić V, Jaćević V, Vučićević J, Nikolić K, Vladimirov S, Čudina O. Evaluation of Biological Activity and Computer-Aided Design of New Soft Glucocorticoids. in Archiv der Pharmazie. 2017;350(5). doi:10.1002/ardp.201600383 .
Dobričić, Vladimir, Jaćević, Vesna, Vučićević, Jelica, Nikolić, Katarina, Vladimirov, Sote, Čudina, Olivera, "Evaluation of Biological Activity and Computer-Aided Design of New Soft Glucocorticoids" in Archiv der Pharmazie, 350, no. 5 (2017), https://doi.org/10.1002/ardp.201600383 . .