Synthesis of Peptide–Nonsteroidal Anti-Inflammatory Drug Hybrid Compounds and Their Selectivity in Inhibiting the Dual Cyclooxygenase-2 (COX)–5-Lipoxygenase (LOX) System: A Docking and Molecular Dynamics Study
In this paper, the synthesis of compounds based on a hybrid structure combining a fenbufen analog (a nonsteroidal anti-inflammatory drug, NSAID) with amino acids or peptides is described. Additionally, a detailed molecular docking analysis was performed to investigate their drug–receptor interaction...
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| Main Authors: | , , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2024-11-01
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| Series: | Chemistry Proceedings |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2673-4583/16/1/95 |
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| Summary: | In this paper, the synthesis of compounds based on a hybrid structure combining a fenbufen analog (a nonsteroidal anti-inflammatory drug, NSAID) with amino acids or peptides is described. Additionally, a detailed molecular docking analysis was performed to investigate their drug–receptor interactions with inflammation-related enzymes COX-2 and 5-LOX. The hybrid compound that demonstrated the best interaction was further evaluated through molecular dynamics simulations, and its binding free energy (ΔG) was calculated using the Molecular Mechanics Poisson–Boltzmann Surface Area (MMPBSA) method. |
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| ISSN: | 2673-4583 |