Molecular Modeling, Drug Design and Binding Evaluation of New Oxazole Derivatives as Cyclooxygenase Inhibitors
Khudhair, M., Mahdi, M., Khan, A., Abd Razik, B. (2021). Molecular Modeling, Drug Design and Binding Evaluation of New Oxazole Derivatives as Cyclooxygenase Inhibitors. EKB Journal Management System, 64(9), 5101-5109. doi: 10.21608/ejchem.2021.65597.3414
Mahmood Khudhair; Monther Faisal Mahdi; Ayad Kareem Khan; Basma Abd Razik. "Molecular Modeling, Drug Design and Binding Evaluation of New Oxazole Derivatives as Cyclooxygenase Inhibitors". EKB Journal Management System, 64, 9, 2021, 5101-5109. doi: 10.21608/ejchem.2021.65597.3414
Khudhair, M., Mahdi, M., Khan, A., Abd Razik, B. (2021). 'Molecular Modeling, Drug Design and Binding Evaluation of New Oxazole Derivatives as Cyclooxygenase Inhibitors', EKB Journal Management System, 64(9), pp. 5101-5109. doi: 10.21608/ejchem.2021.65597.3414
Khudhair, M., Mahdi, M., Khan, A., Abd Razik, B. Molecular Modeling, Drug Design and Binding Evaluation of New Oxazole Derivatives as Cyclooxygenase Inhibitors. EKB Journal Management System, 2021; 64(9): 5101-5109. doi: 10.21608/ejchem.2021.65597.3414

Molecular Modeling, Drug Design and Binding Evaluation of New Oxazole Derivatives as Cyclooxygenase Inhibitors

Egyptian Journal of Chemistry
Article 41, Volume 64, Issue 9, September 2021, Page 5101-5109  XML PDF (489.77 K)
Document Type: Original Article
DOI: 10.21608/ejchem.2021.65597.3414
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Authors
Mahmood Khudhair email 1; Monther Faisal Mahdiorcid 2; Ayad Kareem Khanorcid 3; Basma Abd Razikorcid 4
1Pharmaceutical chemistry, college of pharmacy, University of Al Mustansaryia, Baghdad-Iraq
2pharmaceutical chemistry department, college of pharmacy, Mustansiriyah University, Baghdad- Iraq
3Department of Pharmaceutical Chemistry, College of Pharmacy, Mustansiriyah University, Baghdad - Iraq.
4Department of Pharmaceutical Chemistry, College of Pharmacy, Mustansiriyah University, 10001, Baghdad, Iraq.
Abstract
Furan, oxazole-derived Schiff base, and different aldehydes are to be combined to study their potential activities including anti-inflammatory action through COX enzyme inhibition.
Molecular docking studies determine the most detailed probable view of drug-receptor interaction and have created a new rational approach to drug design. It suggests that these twelve compounds have strong interaction with COX-1 and COX-2 enzymes, which are responsible for the activity.
In this article, 12 oxazole derivatives were docked inside cyclooxygenase-1 (COX-1) and cyclooxygenase-2 (COX-2) enzyme’s crystal structures to calculate the binding potency of each derivative within the active site. Molecular modeling and In silico prediction of ADME properties approaches were conducted and the two most effective derivatives were chosen with docking binding range (-10.311 to -9.02) kcal/mol and (-9.642 to -9.18) respectively. The binding ability of indomethacin, aspirin, and mofezolac were selected as non-selective COX inhibitors. Whereas celecoxib, valdecoxib, rofecoxib, and parecoxib stand for selective COX inhibitors.
Keywords
Drug design; new oxazole derivatives; inhibitors; Schiff base; aldehydes; In silico prediction; molecular docking
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