Inhibition of the SARS-CoV-2 3CLpro main protease by plant polyphenols
Sign Up to like & getrecommendations! Published in 2021 at "Food Chemistry"
DOI: 10.1016/j.foodchem.2021.131594
Abstract: The abundance of polyphenols in edible plants makes them an important component of human nutrition. Considering the ongoing COVID-19 pandemic, a number of studies have investigated polyphenols as bioactive constituents. We applied in-silico molecular docking… read more here.
Keywords: inhibition sars; protease; cov 3clpro; plant polyphenols ... See more keywords
Discovery of Natural Bisbenzylisoquinoline Analogs from the Library of Thai Traditional Plants as SARS-CoV-2 3CLPro Inhibitors: In Silico Molecular Docking, Molecular Dynamics, and In Vitro Enzymatic Activity
Sign Up to like & getrecommendations! Published in 2023 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.2c01309
Abstract: The emergence of SARS-CoV-2 in December 2019 has become a global issue due to the continuous upsurge in patients and the lack of drug efficacy for treatment. SARS-CoV-2 3CLPro is one of the most intriguing… read more here.
Keywords: cov 3clpro; traditional plants; molecular dynamics; thai traditional ... See more keywords
Indole Chloropyridinyl Ester-Derived SARS-CoV-2 3CLpro Inhibitors: Enzyme Inhibition, Antiviral Efficacy, Structure–Activity Relationship, and X-ray Structural Studies
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Medicinal Chemistry"
DOI: 10.1021/acs.jmedchem.1c01214
Abstract: Here, we report the synthesis, structure–activity relationship studies, enzyme inhibition, antiviral activity, and X-ray crystallographic studies of 5-chloropyridinyl indole carboxylate derivatives as a potent class of SARS-CoV-2 chymotrypsin-like protease inhibitors. Compound 1 exhibited a SARS-CoV-2… read more here.
Keywords: enzyme inhibition; cov 3clpro; activity relationship; structure activity ... See more keywords
Development of a colorimetric assay for the detection of SARS-CoV-2 3CLpro activity
Sign Up to like & getrecommendations! Published in 2022 at "Biochemical Journal"
DOI: 10.1042/bcj20220105
Abstract: Diagnostic testing continues to be an integral component of the strategy to contain the Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) global pandemic, the causative agent of Coronavirus Disease 2019 (COVID-19). The SARS-CoV-2 genome encodes… read more here.
Keywords: protease; cov 3clpro; development; 3clpro activity ... 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
Progress on SARS-CoV-2 3CLpro Inhibitors: Inspiration from SARS-CoV 3CLpro Peptidomimetics and Small-Molecule Anti-Inflammatory Compounds
Sign Up to like & getrecommendations! Published in 2022 at "Drug Design, Development and Therapy"
DOI: 10.2147/dddt.s359009
Abstract: Abstract Coronavirus disease 2019 (COVID-19) caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) currently poses a threat to human health. 3C-like proteinase (3CLpro) plays an important role in the viral life cycle. Hence, it… read more here.
Keywords: cov 3clpro; small molecule; anti inflammatory; progress sars ... See more keywords
Identification of novel drug candidates for the inhibition of catalytic cleavage activity of coronavirus 3CL-like protease enzyme.
Sign Up to like & getrecommendations! Published in 2021 at "Current pharmaceutical biotechnology"
DOI: 10.2174/1389201022666210604150041
Abstract: BACKGROUND There has been tremendous pressure on healthcare facilities globally due to the recent emergence of novel coronavirus infections known as COVID-19 and its rapid spread across the continents. The lack of effective therapeutics for… read more here.
Keywords: coronavirus 3cl; cov 3clpro; 3cl like; like protease ... See more keywords
Identification of highly effective inhibitors against SARS-CoV-2 main protease: From virtual screening to in vitro study
Sign Up to like & getrecommendations! Published in 2022 at "Frontiers in Pharmacology"
DOI: 10.3389/fphar.2022.1036208
Abstract: Background and Objective: The public’s safety has been significantly jeopardized by the pandemic of COVID-19, which is brought on by the highly virulent and contagious SARS-CoV-2 virus. Finding novel antiviral drugs is currently of utmost… read more here.
Keywords: cov 3clpro; highly effective; main protease; study ... See more keywords
An Integrated Analysis of Mechanistic Insights into Biomolecular Interactions and Molecular Dynamics of Bio-Inspired Cu(II) and Zn(II) Complexes towards DNA/BSA/SARS-CoV-2 3CLpro by Molecular Docking-Based Virtual Screening and FRET Detection
Sign Up to like & getrecommendations! Published in 2022 at "Biomolecules"
DOI: 10.3390/biom12121883
Abstract: Novel constructed bioactive mixed-ligand complexes (1b) [CuII(L)2(phen)] and (2b) [ZnII(L)2(phen)] {where, L = 2-(4-morpholinobenzylideneamino)phenol), phen = 1,10-phenanthroline} have been structurally analysed by various analytical and spectroscopic techniques, including, magnetic moments, thermogravimetric analysis, and X-ray crystallography.… read more here.
Keywords: molecular docking; cov 3clpro; fret detection; dna bsa ... See more keywords
Discovery of SARS-CoV-2 3CLPro Peptidomimetic Inhibitors through the Catalytic Dyad Histidine-Specific Protein–Ligand Interactions
Sign Up to like & getrecommendations! Published in 2022 at "International Journal of Molecular Sciences"
DOI: 10.3390/ijms23042392
Abstract: As the etiological agent for the coronavirus disease 2019, severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) challenges the ongoing efforts of vaccine development and drug design. Due to the accumulating cases of breakthrough infections, there… read more here.
Keywords: catalytic dyad; discovery sars; cov 3clpro; dyad histidine ... See more keywords
Identification of Darunavir Derivatives for Inhibition of SARS-CoV-2 3CLpro
Sign Up to like & getrecommendations! Published in 2022 at "International Journal of Molecular Sciences"
DOI: 10.3390/ijms232416011
Abstract: The effective antiviral agents that treat severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) are urgently needed around the world. The 3C-like protease (3CLpro) of SARS-CoV-2 plays a pivotal role in virus replication; it also has… read more here.
Keywords: derivatives inhibition; cov 3clpro; identification darunavir; inhibition sars ... See more keywords