BIOPHYSICS, Journal Year: 2024, Volume and Issue: 69(6), P. 1169 - 1189
Published: Dec. 1, 2024
Language: Английский
Technical Physics, Journal Year: 2024, Volume and Issue: unknown
Published: July 12, 2024
Language: Английский
Citations
2
International Immunopharmacology, Journal Year: 2024, Volume and Issue: 143, P. 113318 - 113318
Published: Oct. 10, 2024
SARS-CoV-2, a β-coronavirus responsible for the COVID-19 pandemic, has resulted in approximately 4.9 million fatalities worldwide. Despite urgent need, there is currently no specific therapeutic developed treating or preventing SARS-CoV-2 infections. The virus enters host by engaging molecular interaction between viral Spike glycoprotein (S protein) and ACE2 receptor, facilitating membrane fusion initiating infection. Inhibiting this could impede activity. Therefore, study aimed to identify natural small molecules from perennial rue herb (Ruta graveolens) as potential inhibitors against S protein, thus Initially, screening process was conducted on 53 compounds identified herbs, utilizing pharmacophore-based virtual approaches. This analysis identification of 12 hit compounds. Four compounds, namely Amentoflavone (CID: 5281600), Agathisflavone 5281599), Vitamin P 24832108), Daphnoretin 5281406), emerged protein through docking simulations, exhibiting binding energies kcal/mol -9.2, -8.8, -8.2, -8.0, respectively. ADMET revealed favorable pharmacokinetics toxicity profiles these compounds' stability with respect target evaluated using MD simulation MM-GBSA selected protein. Also, PCA distinctive movement patterns four offered valuable insights into their functional behaviors interactions. In-vitro assays that extracts containing displayed inhibitory properties virus, an IC
Language: Английский
Citations
0
BIOPHYSICS, Journal Year: 2024, Volume and Issue: 69(6), P. 1169 - 1189
Published: Dec. 1, 2024
Language: Английский
Citations
0