Rational drug repurposing for cancer by inclusion of the unbiased molecular dynamics simulation in the structure-based virtual screening approach: challenges and breakthroughs.
Sign Up to like & getrecommendations! Published in 2020 at "Seminars in cancer biology"
DOI: 10.1016/j.semcancer.2020.04.007
Abstract: Managing cancer is now one of the biggest concerns of health organizations. Many strategies have been developed in drug discovery pipelines to help rectify this problem and two of the best ones are drug repurposing… read more here.
Keywords: virtual screening; unbiased molecular; drug repurposing; drug ... See more keywords
Reconstruction of the unbinding pathways of noncovalent SARS-CoV and SARS-CoV-2 3CLpro inhibitors using unbiased molecular dynamics simulations
Sign Up to like & getrecommendations! Published in 2022 at "PLoS ONE"
DOI: 10.1371/journal.pone.0263251
Abstract: The main protease (3CLpro) is one of the essential components of the SARS-CoVs viral life cycle, which makes it an interesting target for overpowering these viruses. Although many covalent and noncovalent inhibitors have been designed… read more here.
Keywords: cov 3clpro; cov sars; using unbiased; unbiased molecular ... See more keywords