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dc.creatorNikolić, Katarina
dc.creatorFilipić, Slavica
dc.creatorAgbaba, Danica
dc.date.accessioned2019-09-02T11:27:11Z
dc.date.available2019-09-02T11:27:11Z
dc.date.issued2012
dc.identifier.issn1573-4099
dc.identifier.urihttp://farfar.pharmacy.bg.ac.rs/handle/123456789/1628
dc.description.abstractThe QSAR and docking studies were performed on fifty seven steroids with binding affinities for corticosteroid-binding globulin (CBG) and eighty four steroids with binding affinities for sex hormone-binding globulin (SHBG). Since the steroidal compounds have binding affinity for both CBG and SHBG, multi-target QSAR approach was employed to establish a unique QSAR method for simultaneous evaluation of the CBG and SHBG binding affinities. The constitutional, geometrical, physico-chemical and electronic descriptors were computed for the examined structures by use of the Chem3D Ultra 7.0.0, the Dragon 6.0, the MOPAC2009, and the Chemical Descriptors Library (CDL) program. Partial least squares regression (PLSR) has been applied for selection of the most relevant molecular descriptors and QSAR models building. The QSAR (SHGB) model, QSAR model (CBG), and multi-target QSAR model (CBG, SHBG) were created. The multi-target QSAR model (CBG and SHBG) was found to be more effective in describing the CBG and SHBG affinity of steroids in comparison to the one target models (QSAR (SHGB) model, QSAR model (CBG)). The multi-target QSAR study indicated the importance of the electronic descriptor (Mor16v), steric/symmetry descriptors (Eig06_EA(ed)), 2D autocorrelation descriptor (GATS4m), distance distribution descriptor (RDF045m), and atom type fingerprint descriptor (CDL-ATFP 253) in describing the CBG and SHBG affinity of steroidal compounds. Results of the created multi-target QSAR model were in accordance with the performed docking studies. The theoretical study defined physicochemical, electronic and structural requirements for selective and effective binding of steroids to the CBG and SHBG active sites.en
dc.publisherBentham Science Publ Ltd, Sharjah
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172033/RS//
dc.rightsrestrictedAccess
dc.sourceCurrent Computer-aided Drug Design
dc.subjectMulti-target QSARen
dc.subjectdockingen
dc.subjectcorticosteroid-binding globulinen
dc.subjectsex-hormone-binding globulinen
dc.subjectsteroid-protein interactionen
dc.subjectpharmacodynamicen
dc.subjectdistributionen
dc.titleMulti-Target QSAR and Docking Study of Steroids Binding to Corticosteroid-Binding Globulin and Sex Hormone-Binding Globulinen
dc.typearticle
dc.rights.licenseARR
dcterms.abstractAгбаба, Даница; Николић, Катарина; Филипић, Славица;
dc.citation.volume8
dc.citation.issue4
dc.citation.spage296
dc.citation.epage308
dc.citation.other8(4): 296-308
dc.citation.rankM22
dc.identifier.wos000310059300004
dc.identifier.doi10.2174/157340912803519642
dc.identifier.pmid22242800
dc.identifier.scopus2-s2.0-84870218464
dc.identifier.rcubconv_2711
dc.type.versionpublishedVersion


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