Density Functional Theory and Molecular Modeling Studies of New 4-(Furan-2-yl) Thiazol-2-Amine Derivatives as Cyclooxygenase Inhibitors
Omran, S., Abd Razik, B., Mahdi, M. (2021). Density Functional Theory and Molecular Modeling Studies of New 4-(Furan-2-yl) Thiazol-2-Amine Derivatives as Cyclooxygenase Inhibitors. EKB Journal Management System, 64(9), 4833-4841. doi: 10.21608/ejchem.2021.65295.3397
Sarah M. Omran; Basma M. Abd Razik; Monther F. Mahdi. "Density Functional Theory and Molecular Modeling Studies of New 4-(Furan-2-yl) Thiazol-2-Amine Derivatives as Cyclooxygenase Inhibitors". EKB Journal Management System, 64, 9, 2021, 4833-4841. doi: 10.21608/ejchem.2021.65295.3397
Omran, S., Abd Razik, B., Mahdi, M. (2021). 'Density Functional Theory and Molecular Modeling Studies of New 4-(Furan-2-yl) Thiazol-2-Amine Derivatives as Cyclooxygenase Inhibitors', EKB Journal Management System, 64(9), pp. 4833-4841. doi: 10.21608/ejchem.2021.65295.3397
Omran, S., Abd Razik, B., Mahdi, M. Density Functional Theory and Molecular Modeling Studies of New 4-(Furan-2-yl) Thiazol-2-Amine Derivatives as Cyclooxygenase Inhibitors. EKB Journal Management System, 2021; 64(9): 4833-4841. doi: 10.21608/ejchem.2021.65295.3397

Density Functional Theory and Molecular Modeling Studies of New 4-(Furan-2-yl) Thiazol-2-Amine Derivatives as Cyclooxygenase Inhibitors

Egyptian Journal of Chemistry
Article 13, Volume 64, Issue 9, September 2021, Page 4833-4841  XML PDF (795.73 K)
Document Type: Original Article
DOI: 10.21608/ejchem.2021.65295.3397
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Authors
Sarah M. Omran email 1; Basma M. Abd Razikorcid 2; Monther F. Mahdiorcid 2
1Department of Pharmacy, Al-Diwaniyah Health Office, Ministry of Health, 58001, Al-Diwaniyah, Iraq
2Department of Pharmaceutical Chemistry, College of Pharmacy, Mustansiriyah University, 10001, Baghdad, Iraq
Abstract
Nonsteroidal anti-inflammatory drugs (NSAIDs) involve various of pharmacologically active compounds used in treatment of acute and chronic inflammation, relieve pain and fever, but chronic use of NSAIDs associated with gastrointestinal lesions, hemorrhage and nephrotoxicity.
In this present research molecular modeling approach was applied on several derivatives of thiazole bearing Schiff base to design safe and effective compounds. These derivatives were docked inside the crystal structure of cyclooxygenase enzyme (COX-1 and COX-2) to evaluate the binding potency of each one with the active site of enzyme. Also, we used density functional theory (DFT) by applying energies evaluation of the highest occupied molecular orbitals (HOMOs) and lowest unoccupied molecular orbitals (LUMOs) in order to identify the reactivity parameter. Furthermore, root mean square deviation (RMSD) tool was used which shows an important role in the comparison of different conformers of the same ligand and it means a similarity measure vastly utilized in analysis of macromolecular structures and dynamic.
Keywords
Drug Design; HOMO; LUMO; RMSD; Inflammation; DFT
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