DOAJ Open Access 2022

Pharmacoinformatic study of inhibitory potentials of selected flavonoids against papain-like protease and 3-chymotrypsin-like protease of SARS-CoV-2

Habibu Tijjani Adegbenro P. Adegunloye Auwalu Uba Joseph O. Adebayo Gideon A. Gyebi +1 lainnya

Abstrak

Highlights • Flavonoids displayed varying affinities for PLpro and 3CLpro of SARS-CoV-2 • They interacted via hydrogen and non-hydrogen bonds; nine and twenty-seven flavonoids had better binding affinities for PLpro and 3CLpro respectively than lopinavir and ritonavir • Silymarin and isonymphaeol B demonstrated most favourable combination of attributes in terms of binding energies, compliance with Lipinski rule for drug-likeness and favourable pharmacokinetics. • Silymarin and isonymphaeol B exhibited appreciable degree of structural stability, maintaining strong interaction with residues in the different representative clusters selected during the MDS run.

Topik & Kata Kunci

Medicine Homeopathy

Penulis (6)

Habibu Tijjani

Adegbenro P. Adegunloye

Auwalu Uba

Joseph O. Adebayo

Gideon A. Gyebi

Ibrahim M. Ibrahim

Format Sitasi

APA MLA BibTeX

Tijjani, H., Adegunloye, A.P., Uba, A., Adebayo, J.O., Gyebi, G.A., Ibrahim, I.M. (2022). Pharmacoinformatic study of inhibitory potentials of selected flavonoids against papain-like protease and 3-chymotrypsin-like protease of SARS-CoV-2. https://doi.org/10.1186/s40816-022-00347-y

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Informasi Jurnal

Tahun Terbit: 2022
Sumber Database: DOAJ
DOI: 10.1186/s40816-022-00347-y
Akses: Open Access ✓