Nat Commun: Research promotes the development of COVID19 drugs

Oct 9, 2020 /---Xinthough, according to a new study recently published in the journal Nature Communications, scientists describe ways to quickly design improved and more effective compounds that work against COVID-19.
this work is the result of large-scale fragment screening to develop antiviral drugs targeting the main proteases of SARS-CoV-2.
project is led by Martin Walsh, Deputy Director of Life Sciences at Diamond Light Source.
in the study, the team used more than 1,250 unique small compounds to detect enzyme molecules in SARS-CoV-2 and identified 74 high-value post-dances that could be used to develop new inhibitors.
this article details the data and design routes to seek improved, more effective compounds.
" lack of effective treatment for COVID-19 caused by SARS-CoV-2.
addition, despite previous outbreaks of zoonotic diseases, no antiviral drugs or vaccines have been developed for the new coronavirus, SARS-CoV-1 or MERS-CoV.
for these treatments, we conducted large-scale pro-electric reagents and non-co-price fragment screening of SARS-CoV-2 main protease by combining mass spectrometry and X-ray methods.
Our crystallology screening program identifies 74 hit points throughout the active bits and 3 hits at the trimer interface, which reveals ways to rapidly develop more effective inhibitors and provides unprecedented structural and reactive information for ongoing structure-based drug design," explains Martin Walsh.
after the SARS-CoV-1 outbreak in 2002, structural biology played a key role in drug development.
scientists worked early on on to study the main proteases of coronavirus, revealing the crystal structure of THE SARS-CoV-1 protease and inhibitor complexes.
other studies have used the popular method of high-volume screening (HTS) using very large compound libraries, followed by structural studies to clarify binding patterns.
these efforts, drugs that directly target SARS-CoV-2, rather than disease symptoms, are still difficult to screen," he said.
, the simpler the molecule, the lower the risk.
, we used different methods for this protease through fragment screening in high-volume structural biology.
" fragmentation has become a major method of modern drug discovery, using small collections of small molecular compounds (-lt;300 Da) to clutter them together, so the chemical space sampled is much larger than HTS.
challenge is that the combination of fragment hits is very weak and requires highly sensitive biophysical testing, careful confirmation of bindings, and professional chemical expertise to these hits and develop them into fully effective drug candidates.
, however, there is real hope that fragments with the right expertise and equipment can be quickly and effectively translated into effective drug candidates and, in simpler ways, into clinical drugs.
(bioon.com) Source: Research identifies new information to accelerate structure-based drug design against COVID-19 Source: Alice Douangamath et al. Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease, Nature Communications (2020). DOI: 10.1038/s41467-020-18709-w