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Revista de la Sociedad Científica del Paraguay

versão impressa ISSN 0379-9123versão On-line ISSN 2617-4731


GAYOZO, Elvio  e  ROJAS, Laura. Molecular docking analysis of Baicalein and Baicalin molecules as possible blockers of trimerization of SARS-CoV2 glycoprotein spike. Rev. Soc. cient. Parag. [online]. 2022, vol.27, n.2, pp.101-121. ISSN 2617-4731.

Abstract: The spike S glycoprotein of SARS-CoV2 is involved in the process of viral recognition and infection. Due to this, the scientific community considers it as a target to search bioactive compounds with natural origin to combat Covid-19. The flavonoids baicalein and baicalin have antiviral activities against a large number of viruses, so they are good candidates to study their antiviral effect against SARS-CoV2. In order to identify and to characterize in silico the interaction affinities of the flavonoids baicalein and baicalin at trimerization site of SARS-CoV2 spike protein, computational simulations of molecular docking were performed between these flavonoids and the viral protein structure in closed and open conformations of RBD ectodomain. The results showed that baicalein had a favorable interaction at proximal sites of trimerization region of the protein, with ΔG b =-9.12±0.39 kcal.mol-1 and active participation of the residues Arg995, Asp994, Thr998 and Tyr756. However, baicalin demonstrated significantly favorable binding affinities (p<0.001) at the glycoprotein trimerization site, with a ΔG b =-9.58±0.18 kcal.mol-1 and active participation of the residues Pro728, Glu780, Ala1020, Leu1024, Lys1028 and Ser1030. These findings suggest that the presence of both flavonoids in interaction with the trimerization region or proximal sites of this region, could block the assembly process of this viral protein and also could interfere the viral replication cycle, therefore, both compounds can be considered as potential candidates for further experimental studies.

Palavras-chave : viral spike S; SARS-CoV2; flavonoids; molecular docking.

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