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3D-QSAR modelovanje i analiza farmakofore antagonista serotoninskih 5-HT2A receptora

dc.creatorAntonijević, Mirjana
dc.creatorNikolić, Katarina
dc.creatorVučićević, Jelica
dc.creatorOljačić, Slavica
dc.creatorAgbaba, Danica
dc.date.accessioned2019-09-02T12:02:40Z
dc.date.available2019-09-02T12:02:40Z
dc.date.issued2017
dc.identifier.issn0004-1963
dc.identifier.urihttp://farfar.pharmacy.bg.ac.rs/handle/123456789/3013
dc.description.abstractCreation of a statistically reliable 3D-QSAR (Quantitative Structure Activity Relationships) model enables definition of the structure of the pharmacophore for antagonists of serotonin 5-HT2A receptors and selection of the key molecular determinants for the design of new antagonists. A 3D-QSAR study was applied on a series of 50 antagonists of 5-HT2A receptors. The data set is divided into the training set, composed of 33 compounds, and test set containing 14 molecules. The training set was used to build the 3D-QSAR model, while test set was used for model validation. This 3D-QSAR study was performed by use of the Pentacle 1.07 programs. Obtained statistical and validation parameters for training set (R²= 0.96; Q²=0.75, RMSEE= 0.211); and for test set (R²pred=0.51; RMSEP= 0.558); indicate on reliability and good predictive potential of the 3D-QSAR model. Based on the most influential variables of the selected 3D-QSAR model, the molecular determinants for the antagonistic effect on the 5-HT2A receptors were selected: hydrogen bond acceptor and hydrogen bond donor at a distance of 10.4A-10.8A (v495: O-N1); carbonyl oxygen and a steric hot spot at a distance of 14.8A-15.2A (v640: N1-TIP); hydrophobic domain and hydrogen bond acceptor at a distance of 3.2A-3.6A (v276: DRY-O); two steric hot spots at a distance of 18.8A-19.2A (v248: TIP-TIP) .en
dc.description.abstractFormiranjem statistički pouzdanog 3D-QSAR (Quantitative Structure Activity Relationships) modela omogućeno je definisanje strukture farmakofore antagonista serotoninskih 5-HT₂A receptora i selekcija ključnih molekulskih determinanti za dizajn novih antagonista serotoninskih 5-HT₂A receptora. 3D-QSAR studija je primenjena na seriji od 50 antagonista serotoninskih 5-HT₂A receptora koji su podeljeni na trening set od 33 molekula i test set od 14 molekula. Trening set je korišćen za formiranje 3D-QSAR modela, dok je test set primenjen za validaciju modela. Za ovu 3D-QSAR studiju je upotrebljen Pentacle 1.07 program. Izračunati validacioni i statistički parametri 3D-QSAR modela (R²=0,96; Q²=0,75; RMSEE= 0,211), kao i parametri eksterne validacije na test setu (R²pred =0,51; RMSEP= 0,558), ukazuju na pouzdanost i dobru moć predviđanja izabranog 3D-QSAR modela. Na osnovu najuticajnijih varijabli izabranog 3D-QSAR modela definisana je struktura farmakofora za antagonističko dejstvo na serotoninskim 5-HT₂A receptorima: donor i akceptor vodonične veze na rastojanju od 10,4A-10,8A (v495: O-N1); karbonilni kiseonik i sterni centar na rastojanju od 14,8A-15,2A (v640: N1-TIP); hidrofobni centar i donor vodonične veze na rastojanju od 3,2A- 3,6A (v276: DRY-O); dva sterna centra na rastojanju od 18,8A-19,2A (v248: TIP-TIP).sr
dc.publisherSavez farmaceutskih udruženja Srbije, Beograd
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172033/RS//
dc.rightsopenAccess
dc.sourceArhiv za farmaciju
dc.subject3D-QSARen
dc.subjectantagonisten
dc.subject5-HT₂A receptorsen
dc.subjectpharmacophoreen
dc.subject3D-QSARsr
dc.subjectantagonistisr
dc.subject5-HT₂A receptorisr
dc.subjectfarmakoforasr
dc.title3D-QSAR modeling and pharmacophore study of serotonin 5HT-₂A receptors antagonistsen
dc.title3D-QSAR modelovanje i analiza farmakofore antagonista serotoninskih 5-HT2A receptorasr
dc.typearticle
dc.rights.licenseBY-SA
dcterms.abstractВучићевић, Јелица; Ољачић, Славица; Aгбаба, Даница; Николић, Катарина; Aнтонијевић, Мирјана;
dc.citation.volume67
dc.citation.issue4
dc.citation.spage233
dc.citation.epage247
dc.citation.other67(4): 233-247
dc.citation.rankM53
dc.identifier.doi10.5937/arhfarm1704233A
dc.identifier.scopus2-s2.0-85067572924
dc.identifier.fulltexthttp://farfar.pharmacy.bg.ac.rs//bitstream/id/1621/3011.pdf
dc.identifier.rcubconv_580
dc.type.versionpublishedVersion


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