Current Computer-Aided Drug DesignCurrent Computer-Aided Drug DesignCurrent Computer-Aided Drug Design1573-40991875-6697Bentham Science64413810.2174/1573409919666230529125038ChemistryResearch ArticleSynthesis, Docking Study of Some Novel Chromeno[4',3'-b]Pyrano [6,5-d]Pyrimidine Derivatives Against COVID-19 Main Protease (Mpro) (6LU7, 6M03)MotamediRadinehinfo@benthamscience.netSoufianSafiehinfo@benthamscience.netGhalharZahrainfo@benthamscience.netJalaliMahdiyehinfo@benthamscience.netRahimiHoomaninfo@benthamscience.netDepartment of Chemistry, Payame Noor University0105202420555156307012025Copyright ©; 2024, Bentham Science Publishers2024Bentham Science Publishershttps://rjeid.com/1573-4099/article/view/644138

Aims:In this work, some new chromeno[4',3'-b]pyrano[6,5-d]pyrimidines,3-amino and 3-methyl-5-aryl-4-imino-5(H)-chromeno[4',3'-b]pyrano[6,5-d]pyrimidine-6-ones derivatives were synthesized.

Background:Chromenopyrimidines have attracted significant attention recently because of their activities, such as antiviral and cytotoxic activity.

Objective:All synthesized compounds were characterized using IR, 1H-NMR, Mass Spectroscopy, and elemental analysis data.

Method:Molecular docking studies were carried out to determine the inhibitory action of studied ligands against the Main Protease (6LU7, 6m03) of coronavirus (COVID-19). Moreover, the Lipinski Rule parameters were calculated for the synthesized compounds.

Result:The result of the docking studies showed a significant inhibitory action against the Main protease (Mpro) of SARS-CoV-2, and the binding energy (ΔG) values of the ligands against the protein (6LU7, 6M03) are -7.8 to -9.9 Kcal/mole.

Conclusion:It may conclude that some ligands were likely to be considered lead-like against the main protease of SARS-CoV-2.

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