Aurasperone A Inhibits SARS CoV-2 In Vitro: An Integrated In Vitro and In Silico Study.
Mai H ElNaggarGhada Mahmoud AbdelwahabOmnia KutkatMohamed GabAllahMohamed Ahmed AliMohamed E A El-MetwallyAhmed M SayedUsama Ramadan AbdelmohsenAshraf T KhalilPublished in: Marine drugs (2022)
Several natural products recovered from a marine-derived Aspergillus niger were tested for their inhibitory activity against SARS CoV-2 in vitro. Aurasperone A ( 3 ) was found to inhibit SARS CoV-2 efficiently (IC 50 = 12.25 µM) with comparable activity with the positive control remdesivir (IC 50 = 10.11 µM). Aurasperone A exerted minimal cytotoxicity on Vero E6 cells (CC 50 = 32.36 mM, SI = 2641.5) and it was found to be much safer than remdesivir (CC 50 = 415.22 µM, SI = 41.07). To putatively highlight its molecular target, aurasperone A was subjected to molecular docking against several key-viral protein targets followed by a series of molecular dynamics-based in silico experiments that suggested M pro to be its primary viral protein target. More potent anti-SARS CoV-2 M pro inhibitors can be developed according to our findings presented in the present investigation.
Keyphrases
- sars cov
- molecular docking
- molecular dynamics
- respiratory syndrome coronavirus
- molecular dynamics simulations
- anti inflammatory
- induced apoptosis
- density functional theory
- protein protein
- amino acid
- room temperature
- cell cycle arrest
- oxidative stress
- cell death
- endoplasmic reticulum stress
- coronavirus disease
- pi k akt