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Structural basis of SARS-CoV-2 3CLpro and anti-COVID-19 drug discovery from medicinal plants
Abstract The recent outbreak of coronavirus disease 2019 (COVID-19) caused by SARS-CoV-2 in December 2019 raised global health concerns. The viral 3-chymotrypsin-like cysteine protease (3CLpro)Expand
Structural Basis of SARS-CoV-2 3CLpro and Anti-COVID-19 Drug Discovery from Medicinal Plants
Analysis of the 3CLpro sequence, constructed its 3D homology model, and screened it against a medicinal plant library containing 32,297 potential anti-viral phytochemicals/traditional Chinese medicinal compounds revealed that the top nine hits might serve as potentialAnti- SARS-CoV-2 lead molecules for further optimisation and drug development process to combat COVID-19. Expand
Structure-based virtual screening and molecular dynamics of phytochemicals derived from Saudi medicinal plants to identify potential COVID-19 therapeutics
Abstract Coronavirus disease 2019 (COVID-19) has affected almost every country in the world by causing a global pandemic with a high mortality rate. Lack of an effective vaccine and/or antiviralExpand
Pharmacoinformatics and molecular dynamics simulation studies reveal potential covalent and FDA-approved inhibitors of SARS-CoV-2 main protease 3CLpro
The identified FDA-approved anti-hepatitis-C virus drugs paritaprevir and simeprevir could be ready for clinical trials to treat infected patients and help curb COVID-19. Expand
Rafoxanide and Closantel Inhibit SPAK and OSR1 Kinases by Binding to a Highly Conserved Allosteric Site on Their C‐terminal Domains
The identification of an allosteric pocket on the highly conserved C‐terminal domains of these two kinases, which influences their activity, will facilitate the rational design of novel SPAK and OSR1 kinase inhibitors that could be useful antihypertensive agents. Expand
The Photosensitising Clinical Agent Verteporfin Is an Inhibitor of SPAK and OSR1 Kinases
The discovery of verteporfin, a photosensitising agent used in photodynamic therapy, as a potent inhibitor of SPAK and OSR1 kinases is reported, indicating that the WNK‐SPAK/OSR1 signalling cascade is also a target of this clinical agent. Expand
Discovery of human coronaviruses pan-papain-like protease inhibitors using computational approaches
Conclusively, the reported SARS-CoV-2 PLpro specific compounds could serve as seeds for developing potent pan-PLpro based broad-spectrum antiviral drugs against deadly human coronaviruses. Expand
Towards the Development of Small‐Molecule MO25 Binders as Potential Indirect SPAK/OSR1 Kinase Inhibitors
The development of a fluorescent polarisation assay and the identification of one compound—HK01—as the first small‐molecule inhibitor of the MO25‐dependent activation of SPAK and OSR1 in vitro confirm the feasibility of targeting this protein–protein interaction by small‐Molecule compounds and highlights their potential to modulate ion co‐transporters and thus cellular electrolyte balance. Expand
WNK Signaling Inhibitors as Potential Antihypertensive Drugs
The W NK signaling pathway is discussed and an overview of the various druggable targets within this cascade, as well as the different WNK signaling inhibitors discovered to date are provided. Expand
Pharmacoinformatics and Molecular Dynamic Simulation Studies Reveal Potential Inhibitors of SARS-CoV-2 Main Protease 3CLpro
The SARS-CoV-2 was confirmed to cause the regional outbreak of coronavirus disease 2019 (COVID-19) in Wuhan, China. The 3C-like protease (3CLpro), an essential enzyme for viral replication, is aExpand