Pro108Ser mutation of SARS-CoV-2 3CL pro reduces the enzyme activity and ameliorates the clinical severity of COVID-19SARS-COV-2 3CL PRO의 PRO108SER 돌연변이는 효소 활성을 감소시키고 COVID-19의 임상 적 심각성을 개선시킨다.Article Published on 2022-01-252022-09-10 Journal: Scientific Reports [Category] 변종, 유전자 메커니즘, 임상, 진단, 치료기술, 치료법, 치료제, [키워드] 3CL pro Amino acid amino acid residue characterization chymotrypsin Clinical course Clinical severity clinical trial Controlled clinical trial COVID-19 COVID-19 in patient death demonstrated deuterium enzymatic activity enzyme enzyme activity Enzyme mechanisms hospital hydrogen infected with SARS-CoV-2 Infection inhibitor International Lineage lower risk mass spectrometry mutant Mutation oxygen oxygen supplementation Patient patients with SARS-CoV-2 PF-07321332 Placebo positioned proportion protease Randomized reduce reduced required SARS-CoV-2 SARS-COV-2 infection SARS-CoV-2 strains strain Support symptom onset the patient treated Trial viral infection virus [DOI] 10.1038/s41598-022-05424-3 PMC 바로가기 [Article Type] Article
Discovery of 9,10-dihydrophenanthrene derivatives as SARS-CoV-2 3CL pro inhibitors for treating COVID-19COVID-19 치료를 위한 SARS-CoV-2 3CL pro 억제제로서의 9,10-디히드로페난트렌 유도체 발견Article Published on 2022-01-152022-09-11 Journal: European journal of medicinal chemistry [Category] 신약개발, 치료제, [키워드] 3CL pro 9,10-Dihydrophenanthrenes acute respiratory syndrome acute respiratory syndrome coronavirus acute respiratory syndrome coronavirus 2 addition binding mode binding modes caused chymotrypsin Compound coronavirus coronavirus disease Coronavirus disease 2019 COVID-19 cysteine cysteine protease derivative derivatives docking drug target enzyme Epidemic gastrointestinal tract human liver Human plasma in viral inhibit SARS-CoV-2 inhibition activity inhibitor investigated Protein Replication SARS-CoV-2 SARS-CoV-2 3CL(pro) severe acute respiratory syndrome Coronavirus Spread stability Structure-activity relationships target tested the SARS-CoV-2 treating COVID-19 viral replication [DOI] 10.1016/j.ejmech.2021.114030 PMC 바로가기 [Article Type] Article
Potential mechanism of action of Jing Fang Bai Du San in the treatment of COVID-19 using docking and network pharmacologyResearch Paper Published on 2022-01-012022-10-29 Journal: International Journal of Medical Sciences [Category] COVID-19, [키워드] 3CLpro acute respiratory syndrome Analysis applied caused chymotrypsin common cold coronavirus Coronavirus disease 2019 cough COVID-19 docking EGFR enzyme II Epidemic facilitate Fang headache HIF-1 host cells IL2 indicated infect ingredient inhibit JingFangBaiDu San LCK MAPK MAPK1 MAPK3 MAPK8 mechanism mechanism of action molecular docking network network pharmacology NF-κB Pathogens pathway Perspective PIK3CA Potential potential mechanism prevalent protease provide receptor signaling RELA Replication SARS-CoV-2 Spike protein Spread STAT3 Structure therapeutic effect therapeutic targets TNF Toll-like receptors treat Treatment treatment for COVID-19 virus entry [DOI] 10.7150/ijms.67116 PMC 바로가기 [Article Type] Research Paper
Molecular Docking and Dynamics Investigations for Identifying Potential Inhibitors of the 3-Chymotrypsin-like Protease of SARS-CoV-2: Repurposing of Approved Pyrimidonic Pharmaceuticals for COVID-19 TreatmentSARS-COV-2의 3- chymotrypsin- 유사 프로테아제의 잠재적 억제제를 식별하기위한 분자 도킹 및 역학 조사 : Covid-19 치료를위한 승인 된 피리 미도 론적 제약의 재구성Article Published on 2021-12-092022-08-31 Journal: Molecules [Category] SARS, 신약개발, 치료제, [키워드] 3-chymotrypsin-like protease 3CL pro active site active sites approved binding binding affinity binding energy binding free energy catalytic catalytic dyad chymotrypsin citicoline complexes conformation coronavirus SARS-CoV-2 COVID-19 Cys145 cytarabine determined by docked complex drug Drug administration Dynamics Floxuridine food free energy His41 identifying inhibitory effect investigation involved lamivudine molecular molecular docking molecular dynamics molecular dynamics simulations Molecular mechanics mustard pharmaceutical Potential protease pyrimidonic pharmaceuticals ranged repurposing residue residues SARS-CoV-2 stability stavudine surface area telbivudine tested tipiracil trifluridine uracil uracil mustard uridine uridine triacetate US Food and Drug Administration zalcitabine [DOI] 10.3390/molecules26247458 PMC 바로가기 [Article Type] Article
In silico identification of widely used and well-tolerated drugs as potential SARS-CoV-2 3C-like protease and viral RNA-dependent RNA polymerase inhibitors for direct use in clinical trials임상 시험에서 직접 사용하기위한 잠재적 인 SARS-COV-2 3C- 유사 프로테아제 및 바이러스 RNA- 의존성 RNA 중합 효소 억제제로서 널리 사용되고 내성 된 약물의 실리코 확인에서Article Published on 2021-10-012022-08-31 Journal: Journal of biomolecular structure & dynamics [Category] MERS, SARS, 신약개발, 치료제, [키워드] 3 chymotrypsin like protease 3CL pro acute respiratory syndrome acute respiratory syndrome coronavirus acute respiratory syndrome coronavirus 2 Analysis approved approved drug Azithromycin binding free energies Bromocriptine chymotrypsin clinical trial clinical trials clinically conivaptan coronavirus coronavirus disease Coronavirus disease 2019 dihydroergotamine docking results drug drug library Drug repurposing dutasteride Eltrombopag enzyme Enzymes Ergotamine evaluate food high affinity Hydroxychloroquine in silico inhibitor initial Interaction issue MD simulation measure molecular molecular dynamics nelfinavir paliperidone persistence physiological conditions protease RdRP repurposing RNA RNA dependent RNA polymerase RNA-dependent RNA polymerase SARS-CoV-2 SARS-CoV-2-infected patients searched selected severe acute respiratory syndrome Coronavirus Tetracycline tipranavir Treatment Viral RNA viral RNA-dependent RNA polymerase [DOI] 10.1080/07391102.2020.1802346 PMC 바로가기 [Article Type] Article
Acute pancreatitis associated with severe acute respiratory syndrome coronavirus-2 infection: a case report and review of the literatureCase Report Published on 2021-09-092022-10-30 Journal: Journal of Medical Case Reports [Category] COVID-19, SARS, [키워드] abdominal pain absence acute pancreatitis acute respiratory syndrome Alpha association attack bilious Case report chymotrypsin Computed tomography conducted coronavirus Coronavirus-2 Course COVID-19 determine discharged elevated etiology Fever healthy hospital Infection intravenous knowledge Lactate male Mild Nasopharyngeal swab Pain pancreas pancreatic Patient patients per day polymerase chain positive presenting reported respiratory symptoms risk factor SARS-CoV-2 serum severe symptoms Symptom typical symptom vomiting was done [DOI] 10.1186/s13256-021-03026-7 PMC 바로가기 [Article Type] Case Report
Potential inhibitors of the main protease of SARS-CoV-2 and modulators of arachidonic acid pathway: Non-steroidal anti-inflammatory drugs against COVID-19SARS-CoV-2의 주요 프로테아제 및 아라키돈산 경로 조절제의 잠재적 억제제: COVID-19에 대한 비스테로이드성 항염증제Article Published on 2021-09-012022-09-11 Journal: Computers in biology and medicine [Category] SARS, 신약개발, 치료제, [키워드] 3CLpro anti-inflammatory drug anti-viral drug Anti-viral drugs antiviral drugs arachidonic acid Arachidonic acid pathway attenuate AutoDock AutoDock vina binding affinities binding affinity Candidates chymotrypsin Chymotrypsin-like protease Compound conducted COVID-19 Cytokine storm dataset develop Disturbed docking docking result docking results downregulation evaluated Final Gene expression profiling hepatotoxicity highlight inflammatory mediator Inflammatory mediators inhibitor inhibitor N3 Interaction investigated Ligand lower binding energy metabolic molecular molecular docking Molecular simulation NCBI GEO non-steroidal anti-inflammatory drug Non-steroidal anti-inflammatory drugs NSAID NSAIDS pathway performed perturbations Potential predicted protease Repository SARS-CoV-2 SARS-CoV2 selected Systems biology Talniflumate target the cytokine storm the SARS-CoV-2 Z-score [DOI] 10.1016/j.compbiomed.2021.104686 PMC 바로가기 [Article Type] Article
GC-MS, LC-MS/MS, Docking and Molecular Dynamics Approaches to Identify Potential SARS-CoV-2 3-Chymotrypsin-Like Protease Inhibitors from Zingiber officinale RoscoeGC-MS, LC-MS/MS, 도킹 및 분자 역학 접근법은 Zingiber Officinale Roscoe로부터 잠재적 인 SARS-COV-2 3- chymotrypsin- 유사 프로테아제 억제제를 식별하기위한 접근법.Article Published on 2021-08-282022-08-31 Journal: Molecules [Category] SARS, 치료제, [키워드] Zingiber officinale 24-Methylcholesta-7-en-3β-on 3CL 3CL Protease absence Analysis binding energy chymotrypsin complex Compound compounds docking Dynamics enzyme evaluate GC-MS identify inhibitory activity inhibitory potency Isolation LC-MS/MS MD simulation MD simulations metabolite methanol molecular molecular docking molecular dynamics molecular interaction NMR nootkatone positive control Potential Predictive protease SARS-CoV-2 Secondary Metabolite secondary metabolites spinasterol stability steroid Steroids suggested Zingiber [DOI] 10.3390/molecules26175230 PMC 바로가기 [Article Type] Article
Exploring the Binding Mechanism of PF-07321332 SARS-CoV-2 Protease Inhibitor through Molecular Dynamics and Binding Free Energy Simulations분자 역학 및 결합 자유 에너지 시뮬레이션을 통한 PF-07321332 SARS-CoV-2 프로테아제 억제제의 결합 메커니즘 탐색Article Published on 2021-08-242022-09-10 Journal: International Journal of Molecular Sciences [Category] SARS, 치료제, [키워드] α-ketoamide 3CL pro 3CL Protease affinity Analysis Antiviral binding binding affinity binding energy binding mechanism calculated catalytic dyad caused chymotrypsin complexes Compound coronavirus coronavirus disease COVID-19 Cys145 demonstrated disrupt docking Dynamics energy Free global public health His41 Interaction Ligand Lopinavir LOPINAVIR AND RITONAVIR low potency main protease MD simulation molecular Novel coronavirus novel coronavirus disease optimization PF-07321332 protease remained residue respiratory Respiratory Coronavirus Ritonavir SARS-CoV-2 SARS-CoV-2 protease severe acute respiratory coronavirus severe acute respiratory coronavirus 2 Simulation trajectory [DOI] 10.3390/ijms22179124 PMC 바로가기 [Article Type] Article
Virtual screening of plant-derived compounds against SARS-CoV-2 viral proteins using computational tools컴퓨터 도구를 사용한 SARS-CoV-2 바이러스 단백질에 대한 식물 유래 화합물의 가상 스크리닝Article Published on 2021-08-102022-09-11 Journal: The Science of the total environment [Category] SARS, 치료제, [키워드] 3-chymotrypsin-like protease addition amyrin antiviral activity Atazanavir AutoDock binding Chloroquine chymotrypsin Chymotrypsin-like protease Compound computational tool Control COVID-19 COVID-19 pandemic delphinidin dicumarol docking Docking studies drug evaluate evaluated explain glycoprotein Glycyrrhetinic acid glycyrrhizin highest affinity host cell host cells hydrogen Hydrogen bond hydrophobic hydrophobic interaction hydrophobic interactions Hydroxychloroquine identify in viral inhibitor Interaction involved lowest M pro molecular molecular docking molecular target nelfinavir new SARS-CoV-2 plants protease Protein Proteins public health Recognition Replication responsible S protein SARS-CoV-2 SARS-CoV-2 viral SARS-CoV2 spike spike glycoprotein taraxasterol target umifenovir Viral protein Viral proteins viral replication viral spike virus was performed were used [DOI] 10.1016/j.scitotenv.2021.146400 PMC 바로가기 [Article Type] Article