Pelin KOPARIR

Synthesis of the compound 4-Coumarinyl 4-methoxybenzoate and molecular docking study against COVID-19

In this study, a coumarin derivative 4-coumarinyl 4-methoxybenzoate was synthesized. Mold / structure. The data of the synthesized compounds were determined to be compatible with IR, 13C and 1H NMR. The COVID-19 activity of the coumarin-derived compound that I synthesized with molecular placement studies was revealed. In addition, these results have been previously studied and compared to Nelfinavir (NFV), which is declared promising for this activity. There is an urgent need for a drug to be used against COVID-19, which negatively affects human life worldwide and causes pandemic leading to the death of many people. The activity potentials of this compound was further evaluated through molecular docking studies with AutoDock4 and AutoDock Vina softwares.

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1. Vardar B. Bazı Kumarinlerin Sentezi ve Antioksidan Aktivitelerinin Karşılaştırılması. Yüksek lisans Tezi. İstanbul Üniversitesi Fen Bilimleri Enstitüsü, Türkiye. 2012.

2. Ayodele M. Applications of the baylis-hillman reaction in the synthesis of coumarin derivates. PhD Thesis. Depertman of Chemistry Rhodes University Graham. 2002.

3. Peng XM, Damu GL, Zhou C. Current developments of coumarin compounds in medicinal chemistry. Curr Pharm Des. 2013;19:3884–930.

4. Tian YQ, Akiyama E, Ngase Y, et. al. Synthesis and investigation of photophysical and photochemical properties of new side-group liquid crystalline polymers containing coumarin moieties. J Material Chemistry. 2004;14:3524-31.

5. Abou A, Djande A, Danger G, et. al. Acta Crystallographica Section E. 2012;68:12:3438-9.

6. Lee PR, Ping Ing H. Emerging threats from zoonotic coronaviruses-from SARS and MERS to 2019-nCoV. J Microbiol Immunol Infect. 2020;1–3.

7. Malik W, Yashpal S, Sircar S, et. al. Emerging novel Coronavirus (2019- nCoV) - Current scenario, evolutionary perspective based on genome analysis and recent developments. Vet Q. 2020;40:1–12.

8. Rodríguez-Morales P, Alfonso J, MacGregor K, et. al. Going global – Travel and the 2019 novel coronavirus. Travel Med Infect Dis. 2020;33:101578.

9. Ashburn TT, Thor KB. Drug repositioning: identifying and developing new uses for existing drugs. Nature Reviews Drug Discovery. 2004;3:673-83.

10. Khaerunnisa S, Kurniawan H, Awaluddin R, et. al. Potential Inhibitor of COVID-19 Main Protease (Mpro) From Several Medicinal Plant Compounds by Molecular Docking Study. Preprints. 2020.

11. Morris GM, Huey R, Lindstrom W,et. al. AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility. J Comput Chem. 2009;30:16 2785-91.

12. Trott O, Olson AJ. AutoDock Vina: improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading. J Comput Chem. 2010;31:2:455-61.

13. Karakas SE¸ Dereli Ö. Molecular structure and vibrational spectra of 7-Methoxy-4-methylcoumarin by density functional method. J Mol Struct. 2013:1052:214-20.

14. Lin-Vien D, Fateley WG, Grasselli JG, Colthup NB. The Handbook of Infrared and Raman Characteristic Frequencies of Organic Molecules, Academic Press. 1991.