New chalcone derivatives as effective against SARS-CoV-2 agent
Duran, Nizami, Polat, M. Fatih, Aktas, Derya Anil, Alagoz, M. Abdullah, Ay, Emrah, Cimen, Funda, Tek, Erhan, Anil, Baris, Burmaoglu, Serdar, Algul, Oztekin
Aims Flavonoids and related compounds, such as quercetin-based antiviral drug Gene-Eden-VIR/Novirin, inhibit the protease of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). The alkylated chalcones isolated from Angelica keiskei inhibit SARS-CoV proteases. In this study, we aimed to compare the anti-SARS CoV-2 activities of both newly synthesized chalcone derivatives and these two drugs. Methods Determination of the potent antiviral activity of newly synthesized chalcone derivatives against SARS-CoV-2 by calculating the RT-PCR cycling threshold (C-t) values. Results Antiviral activities of the compounds varied because of being dose dependent. Compound 6, 7, 9, and 16 were highly effective against SARS-CoV-2 at the concentration of 1.60 mu g/mL. Structure-based virtual screening was carried out against the most important druggable SARS-CoV-2 targets, viral RNA-dependent RNA polymerase, to identify putative inhibitors that could facilitate the development of potential anti-coronavirus disease-2019 drug candidates. Conclusions Computational analyses identified eight compounds inhibiting each target, with binding affinity scores ranging from -4.370 to -2.748 kcal/mol along with their toxicological, ADME, and drug-like properties.
- Journal
- INTERNATIONAL JOURNAL OF CLINICAL PRACTICE
- Year
- 2021
- Volume
- 75
- Issue
- 12
- ISSN
- 1368-5031
- eISSN
- 1742-1241
- DOI
- 10.1111/ijcp.14846
- WoS UID
- WOS:000698956100001