In-Silico Evaluation of Binding Interaction and ADME Properties of Novel Pyrazoline and Pyrimidine Derivatives Targeting Cyclooxygenase-2 Enzyme
Inflammation is a crucial defense mechanism against toxic stimuli and physical traumas. This study aimed to design six new pyrazoline and pyrimidine derivatives and assess their potential anti-inflammatory activity by targeting the cyclooxygenase (COX) enzyme, a key mediator in the inflammation pro...
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College of Pharmacy / Mustansiriyah University
2025-01-01
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| Series: | Al-Mustansiriyah Journal of Pharmaceutical Sciences |
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| Online Access: | https://ajps.uomustansiriyah.edu.iq/index.php/AJPS/article/view/1148 |
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| author | Sarmad Abbas Fadhil Karima Fadhil Ali Wesen Adel Mehde |
| author_facet | Sarmad Abbas Fadhil Karima Fadhil Ali Wesen Adel Mehde |
| author_sort | Sarmad Abbas Fadhil |
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Inflammation is a crucial defense mechanism against toxic stimuli and physical traumas. This study aimed to design six new pyrazoline and pyrimidine derivatives and assess their potential anti-inflammatory activity by targeting the cyclooxygenase (COX) enzyme, a key mediator in the inflammation process. Through in-silico methods, the binding affinity of these derivatives to the COX-2 receptor was predicted using computer simulations and compared with the reference drug, meloxicam.
Docking studies employing gold software facilitated the visualization of ligand-protein interactions, utilizing the crystal structure of the COX-2 protein (PDB ID: 4m11). Preceding the docking procedure, the receptor underwent energy minimization by SPDPV software and hydrogen atoms addition. Compounds 1 to 6 exhibited superior docking scores, indicative of strong binding affinities and favorable positioning within the COX-2 enzyme's active site. The results of using this approach are series of products content of pyrazoline and pyrimidine derivatives that had greater potency as anti-inflammatory action and binding in the active location inside the COX-2 protein may potentially serve as a lead for the identification of novel anti-inflammatory medications to decrease the side effects and toxicity that produced from some NSAIDs.
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| format | Article |
| id | doaj-art-5230f2af268243599f3112ef7c327edc |
| institution | Kabale University |
| issn | 1815-0993 2959-183X |
| language | English |
| publishDate | 2025-01-01 |
| publisher | College of Pharmacy / Mustansiriyah University |
| record_format | Article |
| series | Al-Mustansiriyah Journal of Pharmaceutical Sciences |
| spelling | doaj-art-5230f2af268243599f3112ef7c327edc2025-01-24T13:47:25ZengCollege of Pharmacy / Mustansiriyah UniversityAl-Mustansiriyah Journal of Pharmaceutical Sciences1815-09932959-183X2025-01-0125110.32947/ajps.v25i1.1148In-Silico Evaluation of Binding Interaction and ADME Properties of Novel Pyrazoline and Pyrimidine Derivatives Targeting Cyclooxygenase-2 EnzymeSarmad Abbas Fadhil0Karima Fadhil Ali1Wesen Adel Mehde2Department of Pharmaceutical Chemistry, College of Pharmacy, Mustansiriyah University, Baghdad, IraqDepartment of Pharmaceutical Chemistry, College of Pharmacy, Mustansiriyah University, Baghdad, IraqBiomedical, Magnetic and Semiconductor Materials Application and Research Center (BIMAS-RC). Sakarya University. Sakarya, Turkey Inflammation is a crucial defense mechanism against toxic stimuli and physical traumas. This study aimed to design six new pyrazoline and pyrimidine derivatives and assess their potential anti-inflammatory activity by targeting the cyclooxygenase (COX) enzyme, a key mediator in the inflammation process. Through in-silico methods, the binding affinity of these derivatives to the COX-2 receptor was predicted using computer simulations and compared with the reference drug, meloxicam. Docking studies employing gold software facilitated the visualization of ligand-protein interactions, utilizing the crystal structure of the COX-2 protein (PDB ID: 4m11). Preceding the docking procedure, the receptor underwent energy minimization by SPDPV software and hydrogen atoms addition. Compounds 1 to 6 exhibited superior docking scores, indicative of strong binding affinities and favorable positioning within the COX-2 enzyme's active site. The results of using this approach are series of products content of pyrazoline and pyrimidine derivatives that had greater potency as anti-inflammatory action and binding in the active location inside the COX-2 protein may potentially serve as a lead for the identification of novel anti-inflammatory medications to decrease the side effects and toxicity that produced from some NSAIDs. https://ajps.uomustansiriyah.edu.iq/index.php/AJPS/article/view/1148Anti-inflammatorycyclooxygenaseMolecular DockingPyrazolinePyrimidine |
| spellingShingle | Sarmad Abbas Fadhil Karima Fadhil Ali Wesen Adel Mehde In-Silico Evaluation of Binding Interaction and ADME Properties of Novel Pyrazoline and Pyrimidine Derivatives Targeting Cyclooxygenase-2 Enzyme Al-Mustansiriyah Journal of Pharmaceutical Sciences Anti-inflammatory cyclooxygenase Molecular Docking Pyrazoline Pyrimidine |
| title | In-Silico Evaluation of Binding Interaction and ADME Properties of Novel Pyrazoline and Pyrimidine Derivatives Targeting Cyclooxygenase-2 Enzyme |
| title_full | In-Silico Evaluation of Binding Interaction and ADME Properties of Novel Pyrazoline and Pyrimidine Derivatives Targeting Cyclooxygenase-2 Enzyme |
| title_fullStr | In-Silico Evaluation of Binding Interaction and ADME Properties of Novel Pyrazoline and Pyrimidine Derivatives Targeting Cyclooxygenase-2 Enzyme |
| title_full_unstemmed | In-Silico Evaluation of Binding Interaction and ADME Properties of Novel Pyrazoline and Pyrimidine Derivatives Targeting Cyclooxygenase-2 Enzyme |
| title_short | In-Silico Evaluation of Binding Interaction and ADME Properties of Novel Pyrazoline and Pyrimidine Derivatives Targeting Cyclooxygenase-2 Enzyme |
| title_sort | in silico evaluation of binding interaction and adme properties of novel pyrazoline and pyrimidine derivatives targeting cyclooxygenase 2 enzyme |
| topic | Anti-inflammatory cyclooxygenase Molecular Docking Pyrazoline Pyrimidine |
| url | https://ajps.uomustansiriyah.edu.iq/index.php/AJPS/article/view/1148 |
| work_keys_str_mv | AT sarmadabbasfadhil insilicoevaluationofbindinginteractionandadmepropertiesofnovelpyrazolineandpyrimidinederivativestargetingcyclooxygenase2enzyme AT karimafadhilali insilicoevaluationofbindinginteractionandadmepropertiesofnovelpyrazolineandpyrimidinederivativestargetingcyclooxygenase2enzyme AT wesenadelmehde insilicoevaluationofbindinginteractionandadmepropertiesofnovelpyrazolineandpyrimidinederivativestargetingcyclooxygenase2enzyme |