Identification of novel influenza polymerase PB2 inhibitors using virtual screening approach and molecular dynamics simulation analysis of active compoundsArticle Published on 2021-12-152023-06-23 Journal: Bioorganic & Medicinal Chemistry [Category] 신종인플루엔자, [키워드] influenza polymerase inhibitor Molecular dynamics simulation PB2 Virtual screening [DOI] 10.1016/j.bmc.2021.116515
Virtual Screening in Search for a Chemical Probe for Angiotensin-Converting Enzyme 2 (ACE2)안지오텐신-수색 효소 2 (ACE2)에 대한 화학 프로브 검색의 가상 스크리닝Article Published on 2021-12-142022-08-31 Journal: Molecules [Category] SARS, 신약개발, [키워드] ACE ACE2 ACE2 receptor angiotensin-converting enzyme 2 Chemical compounds CPU time demonstrated Drug discovery Efficacy evaluate in silico inhibitors management molecular docking molecular probe probe protocol REAL database SARS-CoV-2 saving Screening Virtual screening [DOI] 10.3390/molecules26247584 PMC 바로가기 [Article Type] Article
Polyphenols as Potential Inhibitors of SARS-CoV-2 RNA Dependent RNA Polymerase (RdRp)Article Published on 2021-12-082022-10-30 Journal: Molecules [Category] COVID-19, SARS, [키워드] Antiviral applied binding affinities candidate competing Compound computational approach COVID-19 demonstrated Dependent develop DNA DNA polymerase Drug discovery examined FDA-approved drug HIV inhibit inhibitory MD simulation mechanism molecular docking natural product polyphenol Potential RdRP Remdesivir RNA RNA polymerase SARS-CoV SARS-CoV-2 SARS-CoV-2 RNA transcriptase treatments for COVID-19 Virtual screening [DOI] 10.3390/molecules26247438 PMC 바로가기 [Article Type] Article
Pre-Steady-State Kinetics of the SARS-CoV-2 Main Protease as a Powerful Tool for Antiviral Drug DiscoveryPharmacology Published on 2021-12-062022-10-31 Journal: Frontiers in Pharmacology [Category] COVID-19, [키워드] binding binding constant binding mechanism catalytically cleavage complex component Compound conformational conformational change COVID-19 drug Drug discovery effective Efficacy enzyme examined inactive induce inhibit inhibitor inhibitor binding interact Interaction investigated kinetic analysis kinetic mechanism Kinetics less M pro main protease molecular docking mutant peptide platform polyprotein pre-steady-state kinetics Quantitative responsible SARS-CoV-2 SARS-CoV-2 main protease Specific stopped-flow subsequent substrate cleavage the SARS-CoV-2 Treatment viral replication Virtual screening wild-type [DOI] 10.3389/fphar.2021.773198 PMC 바로가기 [Article Type] Pharmacology
Drug Repurposing for Influenza Virus Polymerase Acidic (PA) Endonuclease InhibitorArticle Published on 2021-12-022023-06-08 Journal: Molecules [Category] 신종인플루엔자, [키워드] Drug repurposing lifitegrast Virtual screening [DOI] 10.3390/molecules26237326 PMC 바로가기 [Article Type] Article
Docking-based virtual screening and identification of potential COVID-19 main protease inhibitors from brown algaeResearch article Published on 2021-12-012022-10-05 Journal: South African Journal of Botany [Category] 신약개발, [키워드] acute respiratory syndrome analysed cause Compound conditions coronavirus COVID-19 COVID-19 outbreak database Docking-based VS drug global public health health emergency identify immunomodulatory effects In-vitro Interaction limitation MERS morbidity and mortality outbreak overcome pandemic protease Protease inhibitor regimen reported SARS-CoV-2 screened seaweed Seven shown Structure-based virtual screening transmission potential viral disease Virtual screening virus World Health Organization [DOI] 10.1016/j.sajb.2021.06.033 [Article Type] Research article
New chalcone derivatives as effective against SARS-CoV-2 agentSARS-CoV-2 제제에 효과적인 새로운 칼콘 유도체Article Published on 2021-12-012022-09-11 Journal: International journal of clinical practice [Category] SARS, 치료제, [키워드] activity acute respiratory syndrome acute respiratory syndrome coronavirus acute respiratory syndrome coronavirus 2 ADME Analysis Angelica antiviral activities antiviral activity antiviral drug binding affinity carried chalcone Compound compounds Concentration coronavirus Cycling derivative Determination dose drug candidates drugs effective eight facilitate flavonoid flavonoids identify inhibit inhibiting inhibitor New protease Proteases quercetin RNA polymerase RNA-dependent RNA polymerase RT-PCR SARS-CoV SARS-CoV-2 severe acute respiratory syndrome Coronavirus targets threshold Viral RNA viral RNA-dependent RNA polymerase Virtual screening [DOI] 10.1111/ijcp.14846 PMC 바로가기 [Article Type] Article
DINC-COVID: A webserver for ensemble docking with flexible SARS-CoV-2 proteinsResearch article Published on 2021-12-012022-10-05 Journal: Computers in biology and medicine [Category] 유전자 메커니즘, [키워드] addition binding affinities binding energy binding mode conformation conformations correlation COVID-19 COVID-19 pandemic crystallographic structure dataset docking effective inhibitor effort Ensemble docking flexible highlight in silico inhibitor inhibitors Ligand ligands molecular molecular docking molecular dynamics platform producing Protein Protein Data Bank provide receptor Receptor flexibility Research resolved SARS-CoV-2 SARS-CoV-2 protein SARS-CoV-2 proteins shown temperature tested Virtual screening [DOI] 10.1016/j.compbiomed.2021.104943 [Article Type] Research article
dockECR: Open consensus docking and ranking protocol for virtual screening of small moleculesdockECR: 소분자의 가상 스크리닝을 위한 개방형 합의 도킹 및 순위 지정 프로토콜Article Published on 2021-12-012022-09-11 Journal: Journal of molecular graphics & modelling [Category] SARS, 치료기술, 치료제, [키워드] accelerate addition applied approaches AutoDock AutoDock vina average Candidates co-crystallized complement Consensus crystal structure docking eight emerging disease evaluated Exponential consensus ranking Frame information Interaction library molecular molecular docking molecular dynamics Molecular dynamics simulation molecular dynamics simulations molecules Open source predicted protease Protein Protein target protocol ranking residue RMSD SARS-CoV-2 SARS-CoV-2 main protease SARS-CoV-2 virus small molecule targets the SARS-CoV-2 virus Treatment Virtual screening was used were used [DOI] 10.1016/j.jmgm.2021.108023 PMC 바로가기 [Article Type] Article
Sanguiins—Promising Molecules with Broad Biological PotentialReview Published on 2021-11-302022-10-29 Journal: International Journal of Molecular Sciences [Category] Coronavirus, SARS, [키워드] addition Anti-inflammatory anticancer Antiviral Biological biological activity Compound distribution drug candidates early stage ellagitannins Infection inhibitory mechanism of action Medicines metabolism molecular docking Molecular dynamics simulation molecule plants Potential resource Rosaceae sanguiin SARS-CoV-2 suggested therapy Toxicity Virtual screening [DOI] 10.3390/ijms222312972 PMC 바로가기 [Article Type] Review