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Last updated: 2021 Sep 7
Total hit(s): 491
In search of SARS CoV-2 replication inhibitors: Virtual screening, molecular dynamics simulations and ADMET analysis
Virtual screening of total 267,324 ligands from Asinex EliteSynergy and BioDesign libraries has been performed using AutoDock Vina against RdRp. The molecular modeling studies revealed the identification of twenty-one macrocyclic hits (2-22) with better binding energy than remdesivir (1), marketed SARS CoV-2 inhibitor. Further, the analysis using rules for drug-likeness and their ADMET profile revealed the candidature of these hits due to superior oral bioavailability and druggability.
J Mol Struct
2021 Dec 15
Beneficial effect of combinational methylprednisolone and remdesivir in hamster model of SARS-CoV-2 infection
Determine whether methylprednisolone and remdesivir should be used together with antivirals.Understand the benefits of methylprednisolone monotherapy.Consider combinational anti-inflammatory and antiviral therapy.
Emerg Microbes Infect
The preclinical inhibitor GS441524 in combination with GC376 efficaciously inhibited the proliferation of SARS-CoV-2 in the mouse respiratory tract
Understand the dangers of SARS-CoV-2.Understand that GS441524 was weaker than GS441524.Understand that low-dose combined application of GS441524 and GS441524 had a synergistic effect.
Emerg Microbes Infect
SARS-CoV-2 variant prediction and antiviral drug design are enabled by RBD in vitro evolution
SARS-CoV-2 variants of interest and concern will continue to emerge for the duration of the COVID-19 pandemic. To map mutations in the receptor-binding domain (RBD) of the spike protein that affect binding to angiotensin-converting enzyme 2, we applied in vitro evolution to affinity-mature the RBD. We found that mutations present in more transmissible viruses (S477N, E484K and N501Y) were preferentially selected in our high-throughput screen. In vitro evolution increased binding by 1,000-fold and identified mutations that may be more infectious if they evolve in the circulating viral population.
The TMPRSS2 Inhibitor Nafamostat Reduces SARS-CoV-2 Pulmonary Infection in Mouse Models of COVID-19
The causative agent of COVID-19, severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), requires host cell surface proteases for membrane fusion and entry into airway epithelia. We tested the hypothesis that inhibitors of these proteases, the serine protease inhibitors camostat and nafamostat mesylate, block infection by SARS-Cv-2. In mice sensitized to SARS V-2 infection by transduction with human ACE2 significantly reduced weight loss and lung tissue titers.
2021 Aug 31
In silico screening of FDA approved drugs against ACE2 receptor: potential therapeutics to inhibit the entry of SARS-CoV-2 to human cells
The novel SARS-CoV-2, now called COVID-19, has spread all over the world. Several efforts have been made to prevent or treat this disease, though not with success. Ramaswamy H. Sarma: We have carried out detailed and thorough in silico studies to repurpose FDA approved compounds to inhibit human ACE2 receptor so as to prevent the viral entry.
J Biomol Struct Dyn
2021 Aug 28
Drug repurposing for COVID-19 using computational screening: Is Fostamatinib/ R406 a potential candidate?
The primary agent of the disease progression of COVID-19 is SARS-CoV2/nCoV, a coronavirus responsible for the massive outbreak in 2003. Fostamatinib (R406 as its active promoiety) may also be considered as one of the potential candidates for further clinical trials.
2021 Aug 26
Antiviral Activity of Umifenovir In Vitro against a Broad Spectrum of Coronaviruses, Including the Novel SARS-CoV-2 Virus
An escalating pandemic of the novel SARS-CoV-2 virus is impacting global health, and effective antivirals are needed. Umifenovir (Arbidol) is an indole-derivative molecule, licensed in Russia and China for prophylaxis and treatment of influenza and other respiratory viral infections.
2021 Aug 23
Pharmacophore Model for SARS-CoV-2 3CLpro Small-Molecule Inhibitors and in Vitro Experimental Validation of Computationally Screened Inhibitors
The SARS-CoV-2 viral protease 3CLpro (also called Mpro) is an essential component for viral replication. Virtual screening, molecular dynamics simulation, machine learning, and in vitro experimental validation analyses have led to the identification of small-molecule inhibitors of this protein with micromolar activity.
J Chem Inf Model
2021 Aug 23
Inhibiting SARS-CoV-2 infection in vitro by suppressing its receptor, angiotensin-converting enzyme 2, via aryl-hydrocarbon receptor signal
Understanding molecular mechanisms of SARS-CoV-2 infection is extremely important for developing effective therapies against COVID-19. We here demonstrate that treatment with AHR agonists, including FICZ, and OMP, decreases expression of ACE2 via AHR activation.
2021 Aug 17
Fluorogenic in vitro activity assay for the main protease M(pro) from SARS-CoV-2 and its adaptation to the identification of inhibitors
Protocol describes an in vitro fluorogenic assay to measure the proteolytic activity and identify inhibitors of M(pro, the main protease produced by SARS-CoV-2. The protocol is based on an aminomethyl coumarin substrate. High sensitivity, specificity, and an easily detectable fluorescent read-out are the advantages offered by this rapid assay.
2021 Aug 17
The New Generation hDHODH Inhibitor MEDS433 Hinders the In Vitro Replication of SARS-CoV-2 and Other Human Coronaviruses
The lack of effective anti-pan-CoVs drugs rapidly usable against the emerging SARS-CoV-2 prevented a promptly therapeutic intervention for COVID-19. Development of host-targeting antivirals could be an alternative strategy for control of emerging CoVs infections.
2021 Aug 14
The interaction of the severe acute respiratory syndrome coronavirus 2 spike protein with drug-inhibited angiotensin converting enzyme 2 studied by molecular dynamics simulation
BACKGROUND: Inhibition of ACE2 inhibits the SARS-CoV-2 virus.Study the effects of ACE2 inhibition on the SARS-CoV-2 spike protein binding to ACE2.Study the effect of ACE2 inhibition on the SARS-CoV-2 spike protein binding to ACE2.Consider using ACE2 inhibitors.
2021 Aug 1
Efficient machine learning model for predicting drug-target interactions with case study for Covid-19
Discover possible Drug Target Interactions (DTIs) is a decisive step in the detection of the effects of drugs as well as drug repositioning. There is a strong incentive to develop effective computational methods that can effectively predict potential DTIs. Our model obtains features from protein amino-acid sequences using physical and chemical properties, and from drugs smiles (Simplified Molecular Input Line Entry System) strings using encoding techniques.
Comput Biol Chem
Drug repurposing against SARS-CoV-2 receptor binding domain using ensemble-based virtual screening and molecular dynamics simulations
The receptor binding domain (RBD) of the SARS-CoV-2 spike protein has been a main target for drug designs to block spike protein binding to ACE2 proteins. Drug repurposing is a fast and cost-effective approach to identify anti-COVID-19 drugs from existing drugs.
Comput Biol Med
Evaluation of intranasal nafamostat or camostat for SARS-CoV-2 chemoprophylaxis in Syrian golden hamsters
Camostat and nafamostat are serine protease inhibitors that inhibit SARS-CoV-2 viral entry in vitro but have not been characterised for chemoprophylaxis in animal models. Both drugs have extremely short plasma half-lives.
2021 Jul 8
Its not a journal
Drugs repurposed for COVID-19 by virtual screening of 6,218 drugs and cell-based assay
Drug repurposing is one of the most tangible options for rapidly developing drugs for emerging and reemerging viruses. We applied this advanced virtual screening approach to repurpose 6,218 approved and clinical trial drugs for COVID-19. Among them, seven compounds can inhibit SARS-CoV-2 replication in Vero cells.
Proc Natl Acad Sci U S A
2021 Jul 27
Target-Based In Silico Screening for Phytoactive Compounds Targeting SARS-CoV-2
The COVID-19 pandemic has taken a heavy toll on the healthcare system globally and has hit the economy hard in all affected countries. Several herbal remedies have claimed to show promising clinical results, but the mechanisms of action are not clear. We set out to identify the anti-viral natural products of these herbal remedies that presumably inhibit the life cycle of SARS-CoV-2.
2021 Jul 25
Structure-based virtual screening suggests inhibitors of 3-Chymotrypsin-Like Protease of SARS-CoV-2 from Vernonia amygdalina and Occinum gratissimum
Structure-based virtual screening was undertaken to screen 173 compounds previously reported from Vernonia amygdalina and Occinum gratissimum for direct interaction with the active site of the 3-Chymotrypsin-Like Protease (3CL(pro) of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) A hit-list of 10 top phytocompounds was defined, which also had strong interactions with the catalytic centre of 3CL.
Comput Biol Med
2021 Jul 21
Postinfection treatment with a protease inhibitor increases survival of mice with a fatal SARS-CoV-2 infection
Study the role of a 3C-like protease (3CLpro) in human coronaviruses.Determine the role of deuterated GC376 in human coronaviruses.Consider the role of deuterated GC376 in human coronaviruses.
Proc Natl Acad Sci U S A
2021 Jul 20
Corrigendum to: Computational design of ultrashort peptide inhibitors of the receptor-binding domain of the SARS-CoV-2 S protein
College of Life Science and Technology, Beijing University of Chemical Technology, is located in China. Visit the college's website to learn more about how to use the university's latest technology toolkit. For confidential support on suicide matters call the Samaritans on 08457 909090 or visit http://www.suicidepreventionlifeline.org/. In the U.S. call the National Suicide Prevention Lifeline at 1-800-273-8255.
2021 Jul 17
Pharmacokinetic interactions between the potential COVID-19 treatment drugs lopinavir/ritonavir and arbidol in rats
Since there are no targeted therapies for COVID-19, the current focus is the repurposing of drugs approved for other uses. antiviral drugs such as remdesivir and lopinavir/ritonavir (LPV/r) combined with arbidol has shown antiviral effects in some regional hospitals in China including Zhejiiang Province.
J Zhejiang Univ Sci B
2021 Jul 15
Probing the SAM Binding Site of SARS-CoV-2 Nsp14 In Vitro Using SAM Competitive Inhibitors Guides Developing Selective Bisubstrate Inhibitors
Investigate nsp14 methyltransferase (MTase) activity.Determine if SS148 inhibits nsp14 MTase activity.Understand that DS0464 is selective against 28 out of 33 RNA, DNA, and protein MTases.
2021 Jul 1
Docking-based virtual screening and identification of potential COVID-19 main protease inhibitors from brown algae
Understand the dangers of COVID-19.Identify a new regimen of targeted drugs.Analyze the source compounds.
S Afr J Bot
2021 Jul 1
Screening of natural compounds from Cyperus rotundus Linn against SARS-CoV-2 main protease (M(pro)): An integrated computational approach
Recognize that COVID-19 is a viral respiratory disease.Understand that Cyperus rotundus Linn is a traditional herbal medicine.Understand that Cyperus rotundus Linn has been studied for its antiviral properties.Understand that Cyperus rotundus Linn can be screened as potential inhibitors of SARS-CoV-2 M(pro).
Comput Biol Med