Interaction of 8-anilinonaphthalene-1-sulfonate with SARS-CoV-2 main protease and its application as a fluorescent probe for inhibitor identification.

Computational and Structural Biotechnology Journal
Peerapon DeetanyaKittikhun Wangkanont

Abstract

The 3C-like main protease of SARS-CoV-2 (3CLPro) is responsible for the cleavage of the viral polyprotein. This process is essential for the viral life cycle. Therefore, 3CLPro is a promising target to develop antiviral drugs for COVID-19 prevention and treatment. Traditional enzymatic assays for the identification of 3CLPro inhibitors rely on peptide-based colorimetric or fluorogenic substrates. However, the COVID-19 pandemic has limit or delay access to these substrates, especially for researchers in developing countries attempting to screen natural product libraries. We explored the use of the fluorescent probe 8-anilinonaphthalene-1-sulfonate (ANS) as an alternative assay for inhibitor identification. Fluorescence enhancement upon binding of ANS to 3CLPro was observed, and this interaction was competitive with a peptide substrate. The utility of ANS-based competitive binding assay to identify 3CLPro inhibitors was demonstrated with the flavonoid natural products baicalein and rutin. The molecular nature of ANS and rutin interaction with 3CLPro was explored with molecular modeling. Our results suggested that ANS could be employed in a competitive binding assay to facilitate the identification of novel SARS-CoV-2 antiviral co...Continue Reading

References

Nov 1, 1968·Science·L Stryer
May 24, 2000·Proceedings of the National Academy of Sciences of the United States of America·E SchonbrunnN Amrhein
Jun 24, 2000·European Journal of Biochemistry·C Bhattacharjee, K P Das
Jul 6, 2000·The Journal of Biological Chemistry·M C PearceS P Bottomley
Jul 21, 2004·Journal of Computational Chemistry·Eric F PettersenThomas E Ferrin
Nov 17, 2006·Journal of Computational Chemistry·Dmitri G Fedorov, Kazuo Kitaura
Aug 1, 2007·Journal of Applied Crystallography·Airlie J McCoyRandy J Read
Feb 4, 2010·Acta Crystallographica. Section D, Biological Crystallography·Wolfgang Kabsch
Feb 4, 2010·Acta Crystallographica. Section D, Biological Crystallography·Paul D AdamsPeter H Zwart
Apr 13, 2010·Acta Crystallographica. Section D, Biological Crystallography·P EmsleyK Cowtan
Apr 17, 2012·Acta Crystallographica. Section D, Biological Crystallography·Pavel V AfoninePaul D Adams
Jun 26, 2013·Acta Crystallographica. Section D, Biological Crystallography·Philip R Evans, Garib N Murshudov
Jan 4, 2020·Journal of Chemical Theory and Computation·Buu Q Pham, Mark S Gordon
Sep 17, 2020·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Siwaporn BoonyasuppayakornWarinthorn Chavasiri
Sep 17, 2020·BioRxiv : the Preprint Server for Biology·Britton BorasCharlotte Allerton
Oct 9, 2020·Nature Communications·Alice DouangamathMartin A Walsh
Nov 4, 2020·Physical Chemistry Chemical Physics : PCCP·Tien HuynhBinquan Luan
Dec 16, 2020·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Marko JukičUrban Bren
Feb 2, 2021·Journal of Molecular Liquids·Tuanjai SomboonThanyada Rungrotmongkol
Feb 2, 2021·Journal of Traditional and Complementary Medicine·Fazlur RahmanAbdur Rub

❮ Previous
Next ❯

Citations


❮ Previous
Next ❯

Software Mentioned

refine
Phaser
AIMLESS
GraphPad Prism
GAMESS
AutoDock Vina
FMO
COOT
phenix
RIMP2

Related Concepts

Related Feeds

Antivirals (ASM)

Antivirals are medications that are used specifically for treating viral infections. Discover the latest research on antivirals here.

Antivirals

Antivirals are medications that are used specifically for treating viral infections. Discover the latest research on antivirals here.