DNA Cleavage Properties, Antimicrobial and Cytotoxic Activity, and 4D-QSAR Analysis of Some Pyrazole Derivatives

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dc.authoridhttps://orcid.org/0000-0002-0733-1692en_US
dc.contributor.authorKÖPRÜ SEMİHA,ÖZTÜRK KÜP FATMA,SABANCI NAZMİYE,ÇADIR MEHMET,bulut duygu cemre,DUMAN FATİH,İLHAN İLHAN ÖZER,SARIPINAR EMİN
dc.date.accessioned2019-11-30T20:47:26Z
dc.date.available2019-11-30T20:47:26Z
dc.date.issued2019en_US
dc.departmentFen - Edebiyat Fakültesien_US
dc.description.abstractBackground: An extensive study of 19 pyrazole derivatives were carried out based on the evaluation of DNA cleavage properties, antimicrobial and cytotoxic activities and 4D-QSAR analysis including pharmacophore modelling and bioactivity prediction by the Electron Conformational-Genetic Algorithm (EC-GA) method. Methods: The pyrazole derivatives were tested for their antimicrobial activity against certain human pathogenic organisms using the agar diffusion procedure. Binding of compounds with DNA was studied by gel electrophoresis using plasmid pBR322 DNA. The compounds were investigated for their properties as cytotoxic agents by brine shrimp lethality bioassay. To identify the pharmacophoric elements and find out the most important molecular properties which govern cytotoxic activity, multiple conformations of the compounds were used. Results: The urea derivatives of pyrazole had higher antibacterial activities against Gram-negative bacteria than against Gram-positive bacteria. Many of the compounds were found to cleave plasmid pBR322 DNA from the supercoiled form to the nicked circular. The cytotoxicity values of the compounds ranged from 13.87 to 84.1 µg/mL. The generated QSAR model was evaluated through the use of the Leave-One-Out Cross Validation (LOO-CV) method. A statistically significant and considerably predictive QSAR model was obtained with 4- descriptors resulting in R2 training =0.8223, R2 test =0.9346, q2=0.6201, q2 ext1=0.8672, q2 ext2= 0.8662 and q2 ext3=0.9511. Discussion: The generated model demonstrates that geometrical parameters are more correlated with cytotoxic activity. The resulting EC-GA model would provide benefits to design novel bioactive pyrazole derivatives which are more potent and have less side effects. Conclusion: It is believed that the generated QSAR model gives insight into developing new more potent pyrazole derivative drugs.en_US
dc.description.provenanceSubmitted by Nazmiye Sabancı (nsabanci@siirt.edu.tr) on 2019-11-30T20:47:26Z No. of bitstreams: 0en
dc.description.provenanceMade available in DSpace on 2019-11-30T20:47:26Z (GMT). No. of bitstreams: 0 Previous issue date: 2019en
dc.identifier.citationKÖPRÜ SEMİHA,ÖZTÜRK KÜP FATMA,SABANCI NAZMİYE,ÇADIR MEHMET,bulut duygu cemre,DUMAN FATİH,İLHAN İLHAN ÖZER,SARIPINAR EMİN (2018). DNA Cleavage Properties, Antimicrobial and Cytotoxic Activity, and 4D-QSAR Analysis of Some Pyrazole Derivatives. Letters in Drug Design Discovery, 15, 215-230., Doi: 10.2174/1570180815666180926104319 (Yayın No: 4418347)en_US
dc.identifier.endpage918en_US
dc.identifier.issue8en_US
dc.identifier.startpage904en_US
dc.identifier.urihttps://hdl.handle.net/20.500.12604/2273
dc.identifier.volume16en_US
dc.institutionauthorSabancı, Nazmiye
dc.language.isoenen_US
dc.publisherBentham Scienceen_US
dc.relation.ispartofLetters in Drug Design Discovery
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.snmz#KayıtKontrol#
dc.titleDNA Cleavage Properties, Antimicrobial and Cytotoxic Activity, and 4D-QSAR Analysis of Some Pyrazole Derivativesen_US
dc.typeArticleen_US

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