DFT Investigations and Molecular Docking as Potent Inhibitors of SARS‐CoV‐2 Main Protease of Novel Pyrimidine Dione Derivatives

Faculty	Science	Year:	2025
Type of Publication:	ZU Hosted	Pages:
Authors:	Staff Zu Site Abstract In Staff Site
Journal:	Biochemistry Research International Wiley	Volume:

Keywords :	, Investigations , Molecular Docking , Potent Inhibitors , SARS‐CoV‐2
Abstract:	The global outbreak of SARS‐CoV‐2 has emerged as a major public health crisis due to its rapid transmission and significant morbidity and mortality rates. In response, there is an urgent need to discover novel antiviral agents targeting key viral proteins. In this study, a new series of pyrimidine‐2,4‐dione derivatives was synthesized from barbituric acid and its thio analog, aiming to explore their potential inhibitory activity against the SARS‐CoV‐2 main protease (Mpro). The synthesis involved 1,4‐addition and cyclodehydration reactions, yielding novel pyran and condensed pyrimidine derivatives. The chemical structures were confirmed using various spectroscopic techniques. Molecular docking studies were performed using MOE software (version 2022) targeting Mpro (PDB ID: 6LU7), revealing favorable binding affinities for several compounds. Compound 9 showed the best docking score (−12.70 kcal/mol …

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