TL;DR
Structurally optimized triazine-based nucleoside analogues are identified as potential SARS-CoV-2 Mpro inhibitors and the utility of an integrated computational strategy for the rational design and prioritization of antiviral candidates for further experimental validation is demonstrated.
Four artemisinin-derived compounds namely, artesunate, artemether, artemisinin and dihydroartemisinin were evaluated as potential Mpro binders using molecular docking and post docking interaction analysis and among the tested ligands, artesunate showed the most favorable predicted binding affinity with docking score.
Findings highlight glycosylated flavonoids as promising scaffolds for future structure-based optimization and provide structural insights to guide experimental validation.
This study provides binding details for the designed compounds and demonstrates the feasibility of the joint X-ray/neutron structure-assisted drug design approach to generate more potent noncovalent nonpeptidic SARS-CoV-2 MPro inhibitors.
This work identified a novel 3CLpro allosteric site AS1 via AlloSite and AlloReverse tools and provides novel lead structures and mechanistic insights for developing anti-COVID-19 3CLpro allosteric inhibitors.
The findings suggest that Lig-1, followed by Lig-3, may serve as promising computational lead compounds targeting SARS-CoV-2 MPro, representing promising candidates for further experimental validation.
The integrated rational design-based synthesis, biological evaluation, and computational investigations collectively identified thiadiazole/oxadiazole scaffolds as promising candidates for the development of SARS-CoV-2 inhibitors, offering valuable insights for next-generation antiviral agents targeting coronavirus pro...
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