Synthesis of new ibuprofen derivatives with their in silico and in vitro cyclooxygenase-2 inhibitions |
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| Affiliation: | 1. Dokuz Eylül University, Graduate School of Natural and Applied Sciences, Department of Chemistry, Kaynaklar Campus, 35160 İzmir, Turkey;2. Dokuz Eylül University, Faculty of Science, Department of Chemistry, Division of Organic Chemistry, Kaynaklar Campus, 35160 İzmir, Turkey;3. Dokuz Eylül University, Faculty of Science, Department of Chemistry, Division of Biochemistry, Kaynaklar Campus, 35160 İzmir, Turkey;1. Laboratory of Natural Medicinal Chemistry & Green Chemistry, Faculty of Light Industry and Chemical Engineering, Guangdong University of Technology, Guangzhou 510006, China;2. Guangdong Industry Technical College, Guangzhou 510300, China;3. Susan Lehman Cullman Laboratory for Cancer Research, Department of Chemical Biology, Ernest Mario School of Pharmacy, Rutgers, The State University of New Jersey, Piscataway, NJ 08854, USA;4. Wuyi University, Jiangmen 529020, China;1. Department of Chemistry Quaid-i-Azam University, 45320, Islamabad, Pakistan;2. Institut für Anorganische Chemie, J.W.-Goethe-Universität, Max-von-Laue-Str.7, D-60438, Frankfurt/Main, Germany;3. CEQUINOR (UNLP, CONICET-CCT La Plata), Departamento de Química, Facultad de Ciencias Exactas, Universidad Nacional de La Plata, Bv. 120 1465, La Plata, 1900, Argentina;1. Medicinal Chemistry Department, Faculty of Pharmacy, Minia University, Minia 61519, Egypt;2. Division of Medicinal Chemistry, College of Pharmacy, The University of Texas at Austin, Austin, TX 78712, USA;3. Department of Pharmacology and Toxicology, Faculty of Pharmacy, Minia University, Minia 61519, Egypt;1. Department of Medicinal Chemistry, Pharmacy School, International Vice Chancellor Office, Iran University of Medical Sciences, Tehran, Iran;2. Department of Pharmacology & Toxicology, Faculty of Pharmacy,Pharmaceutical Sciences Branch, Islamic Azad University, Tehran, Iran;3. Department of Medicinal Chemistry, Faculty of Pharmacy and Pharmaceutical Sciences Research Center, Tehran University of Medical Sciences, Tehran, Iran;4. Razi Drug Research Center, Iran University of Medical Sciences, Tehran, Iran;5. Department of Medicinal Chemistry, Faculty of Pharmacy, Pharmaceutical Sciences Branch, Islamic Azad University, Tehran, Iran;1. Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Alexandria University, Alexandria 21521, Egypt;2. Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Pharos University in Alexandria, 21311, Egypt;3. Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Kafrelsheikh University, Kafr El-Sheikh 33516, Egypt;4. Pharmacology Department, Faculty of Veterinary Medicine, Alexandria University, Alexandria, Egypt;5. Department of Veterinary Medicine, Faculty of Agricultural and Veterinary Medicine, Qassim University, P.O. Box 1482, Buraydah, Al-Qassim, Saudi Arabia;6. Department of Pharmacology and Toxicology, Faculty of Pharmacy, Pharos University in Alexandria, 21311, Egypt;1. Pharmaceutical Organic Chemistry Department, Faculty of Pharmacy, Suez Canal University, Ismailia 41522, Egypt;2. Pharmacology Department, Faculty of Veterinary Medicine, Suez Canal University, Ismailia 41522, Egypt;3. Medicinal Chemistry Department, Faculty of Pharmacy, Suez Canal University, Ismailia 41522, Egypt |
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| Abstract: | Cyclooxygenase-2 (COX-2) is one of the important targets for treatment of inflammation related diseases. In the literature, most of drug candidates are first synthesized and then their COX-2 inhibitory activities are tested by in vitro and in vivo experiments. However, synthesis of dozens of drug analogues without any interpretations on their inhibitory activity can result in loss of time and chemicals. Therefore, synthetic drug designs with molecular modeling are of importance to synthesize selective drug candidates against inflammatory diseases. The synthesis of the novel ibuprofen derivatives through their in silico and in vitro COX-2 inhibitory activities were investigated in the present study. Starting from ibuprofen, ibuprofen amide and ibuprofen acyl hydrazone derivatives were synthesized. According to the results of the in silico molecular docking and in vitro enzyme inhibition studies, the synthesized novel ibuprofen derivatives have selective COX-2 inhibition, and molecule 3a and 3c were showed higher inhibition compared to ibuprofen. In conclusion, the newly synthesized ibuprofen derivatives can be used in model in vivo studies. |
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| Keywords: | Cyclooxygenase-2 Ibuprofen Molecular docking Molecular modeling Selective inhibitor |
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