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Doking studije nekih jedinjenja sa pirazolom u aktivnom mestu ciklooksigenaze-2

dc.creatorSavić, Jelena
dc.creatorAntonijević, Marija
dc.creatorCrevar, Milkica
dc.creatorBrborić, Jasmina
dc.date.accessioned2023-08-25T10:11:01Z
dc.date.available2023-08-25T10:11:01Z
dc.date.issued2023
dc.identifier.issn0004-1963
dc.identifier.urihttps://farfar.pharmacy.bg.ac.rs/handle/123456789/4978
dc.description.abstractWhereas nonselective nonsteroidal anti-inflammatory drugs, such as aspirin, ibuprofen and diclofenac, inhibit both cyclooxygenase-1 and cyclooxigenase-2 enzymes, selective inhibitors target cyclooxygenase-2, which is overexpressed in inflammation, but also in cancer, atherosclerosis, Alzheimer's disease, and Parkinson`s disease. Potential cardiovascular and hepatic side effects of cyclooxygenase-2 inhibitors have limited their use. The development of selective and safe cyclooxygenase-2 inhibitors remains a high priority in drug discovery. Based on the structure of previously investigated newly synthesized β-hydroxy-β-arylpropanoic acids, two groups of compounds were designed: analogs in which one of the benzene rings was replaced by a pyrazole, while the carboxyl group was retained, and amides of β-hydroxy-β-arylpropanoic acids with pyrazole. The compounds were docked into the 3D structure of the catalytic site of the enzyme cyclooxygenase-2 using AutoDock Vina 1.2.0. and the obtained interactions were compared with the interactions of celecoxib, a selective inhibitor. The amides had lower binding energies than the designed acids, which makes them attractive target compounds for synthesis and further examination.sr
dc.description.abstractNeselektivni nesteroidni antiinflamatorni lekovi poput aspirina, ibuprofena i diklofenaka inhibiraju enzime ciklooksigenazu-1 i ciklooksigenazu-2, a selektivni inhibitori ciljaju ciklooksigenazu-2 koja je prekomerno izražena u inflamaciji, ali takođe i kod kancera, ateroskleroze, Parkinsonove i Alchajmerove bolesti. Potencijalni kardiovaskularni i hepatički neželjeni efekti selektivnih inhibitora ciklooksigenaze-2 su ograničili njihovu primenu. Razvoj selektivnih i bezbednih inhibitora ciklooksigenaze-2 ostaje veoma prioritetna oblast u otkrivanju lekova. Na osnovu strukture prethodno istraživanih novosintetisanih β-hidroksi-β-arilpropanskih kiselina dizajnirane su dve grupe jedinjenja: analozi u kojima je jedan od benzenovih prstenova zamenjen pirazolom, uz zadržavanje karboksilne grupe, i amidi β-hidroksi-β-arilpropanskih kiselina sa pirazolom. Program AutoDock Vina 1.2.0 je korišćen za dokovanje dizajniranih jedinjenja u 3D strukturu katalitičkog mesta enzima ciklooksigenaze-2, a ostvarene interakcije su upoređene sa interakcijama koje ostvaruje selektivni inhibitor celekoksib. Amidi su imali nižu energiju vezivanja od kiselina, što ih čini dobrim kandidatima za sintezu.sr
dc.publisherSavez farmaceutskih udruženja Srbije (SFUS)sr
dc.relationinfo:eu-repo/grantAgreement/ScienceFundRS/Ideje/7739840/RS//sr
dc.rightsopenAccesssr
dc.rights.urihttps://creativecommons.org/licenses/by-sa/4.0/
dc.sourceArhiv za farmacijusr
dc.subjectcyclooxygenase-2 inhibitorssr
dc.subjectmolecular interactionssr
dc.subjectrational drug designsr
dc.subjectprotein-ligand interactionssr
dc.subjectβ-hydroxy-β-arylpropanoic acidssr
dc.subjectciklooksigenaza-2sr
dc.subjectmolekularne interakcijesr
dc.subjectracionalno dizajniranje lekovasr
dc.subjectprotein-ligand interakcijesr
dc.subjectβ-hidroksi-β-arilpropanske kiselinesr
dc.titleDocking studies of some pyrazole containing compounds in the cyclooxygenase-2 active sitesr
dc.titleDoking studije nekih jedinjenja sa pirazolom u aktivnom mestu ciklooksigenaze-2sr
dc.typearticlesr
dc.rights.licenseBY-SAsr
dc.citation.volume73
dc.citation.issue3
dc.citation.spage205
dc.citation.epage215
dc.citation.rankM51~
dc.identifier.doi10.5937/arhfarm73-44720
dc.identifier.fulltexthttp://farfar.pharmacy.bg.ac.rs/bitstream/id/13688/Docking_studies_of_pub_2023.pdf
dc.type.versionpublishedVersionsr


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