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Synthesis, Molecular Docking and Dynamics Simulation Studies of New 7-oxycoumarin Derivatives as Potential Antioxidant Agents

[ Vol. 18 , Issue. 18 ]

Author(s):

Nehad A. Abdel Latif*, Rasha Z. Batran, Salwa F. Mohamed, Mohammed A Khedr, Mohamed I. Kobeasy, Sara A.F. Al- Shehri and Hanem M. Awad   Pages 1572 - 1587 ( 16 )

Abstract:


oxycoumarinyl Mannich bases 6a-r were designed and synthesized. Ten compounds were evaluated for their antioxidant activity in vitro against DPPH and in vivo against lipid peroxidation, superoxide dismutase (SOD), glutathione-s-transferase (GST) and catalase (CAT) activities. Molecular modeling study was performed to predict the mode of binding of the target compounds in the binding site.

Results & Conclusion: Although the tested compounds showed moderate to low dose dependent DPPH inhibition activities in vitro, most of them displayed remarkable antioxidant effects in vivo. Compounds 1, 6b, 3c and 6r displayed a significant decrease in MDA, SOD and CAT enzyme levels in H2O2 treated rats. The free binding energy was estimated by docking, MM-PBSA, and MM-GBSA. Molecular dynamics simulation followed by MM-GBSA calculation was correlated to the antioxidant effect. Compound 1 illustrated the highest MM-GBSA value (-20.38) and the best antioxidant effect.

Keywords:

7-oxycoumarin, styrene, Mannich, antioxidant, molecular docking, dynamics simulation.

Affiliation:

National Research Center - Chemistry of Natural Compounds Cairo, National Research Center - Chemistry of Natural Compounds Cairo, National Research Center - Department of Applied Organic Chemistry Cairo, Helwan University - Department of Pharmaceutical Chemistry, Faculty of Pharmacy Helwan, Egypt; Department of pharmaceutical sciences, College of clinical pharmacy, King Faisal University, KSA, Faculty of Agriculture, Cairo University - Biochemistry Department Giza, Faculty of Science , King Khaled University - Chemistry Department Abha, National Research Centre - Tanning materials and leather technology Department Cairo



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