Academic Journal
Docking studies of some pyrazole containing compounds in the cyclooxygenase-2 active site ; Doking studije nekih jedinjenja sa pirazolom u aktivnom mestu ciklooksigenaze-2
| العنوان: | Docking studies of some pyrazole containing compounds in the cyclooxygenase-2 active site ; Doking studije nekih jedinjenja sa pirazolom u aktivnom mestu ciklooksigenaze-2 |
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| المؤلفون: | Savić, Jelena, Antonijević, Marija, Crevar, Milkica, Brborić, Jasmina |
| المصدر: | Arhiv za farmaciju |
| بيانات النشر: | Savez farmaceutskih udruženja Srbije (SFUS) |
| سنة النشر: | 2023 |
| المجموعة: | FarFaR - Pharmacy Repository (Univ. of Belgrade, Fac. of Pharmacy) |
| مصطلحات موضوعية: | cyclooxygenase-2 inhibitors, molecular interactions, rational drug design, protein-ligand interactions, β-hydroxy-β-arylpropanoic acids, ciklooksigenaza-2, molekularne interakcije, racionalno dizajniranje lekova, protein-ligand interakcije, β-hidroksi-β-arilpropanske kiseline |
| الوصف: | Whereas 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. ; Neselektivni 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 ... |
| نوع الوثيقة: | article in journal/newspaper |
| اللغة: | unknown |
| تدمد: | 0004-1963 |
| Relation: | info:eu-repo/grantAgreement/ScienceFundRS/Ideje/7739840/RS//; https://farfar.pharmacy.bg.ac.rs/handle/123456789/4978; http://farfar.pharmacy.bg.ac.rs/bitstream/id/13688/Docking_studies_of_pub_2023.pdf |
| DOI: | 10.5937/arhfarm73-44720 |
| الاتاحة: | https://farfar.pharmacy.bg.ac.rs/handle/123456789/4978 https://doi.org/10.5937/arhfarm73-44720 http://farfar.pharmacy.bg.ac.rs/bitstream/id/13688/Docking_studies_of_pub_2023.pdf |
| Rights: | openAccess ; https://creativecommons.org/licenses/by-sa/4.0/ ; BY-SA |
| رقم الانضمام: | edsbas.3E3BF271 |
| قاعدة البيانات: | BASE |
| تدمد: | 00041963 |
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| DOI: | 10.5937/arhfarm73-44720 |