An integrated metabolomic and proteomic approach for the identification of covalent inhibitors of the main protease (Mpro) of SARS-COV-2 from crude natural extractsArticle Published on 2023-01-152022-11-15 Journal: Talanta [Category] SARS, 유전자 메커니즘, 치료제, [키워드] Analysis applied approach baicalein binding carried catalytic characteristic Chinese complementary complex Compound Covalent binder Cys145 database drug target electrophilic Final functional HIS163 HIS164 His41 independent inhibitor inhibitors Ion knowledge M pro M(pro) mass mass spectrometry maturation metabolomic metabolomics Michael molecular dynamics MPro nucleophilic peptide platform polyprotein protease protein-ligand Proteins proteomic proteomics residue SARS-CoV-2 SARS-CoV-2. Scutellaria baicalensis tested the SARS-CoV-2 [DOI] 10.1016/j.talanta.2022.123824 PMC 바로가기
Probing marine brown macroalgal phlorotannins as antiviral candidate against SARS-CoV-2: molecular docking and dynamics simulation approachArticle Published on 2022-12-012022-11-15 Journal: Molecular diversity [Category] COVID19(2023년), SARS, 치료제, [키워드] 3CLpro antagonist Antiviral antiviral intervention approach AutoDock binding affinities binding affinity candidate Compound compounds COVID-19 COVID-19 therapeutics Cys145 deviation docking Drug discovery drug-likeness Efficacy evaluated GLN189 Glu166 immunostimulatory inhibit interaction site MD simulation molecular molecular docking Molecular docking and dynamics simulation over Phlorotannin polyphenol Probing RdRP reported SARS-CoV-2 SARS-CoV-2 replication SARS-CoV-2. selected target protein target proteins targets therapeutic Thr190 were assessed [DOI] 10.1007/s11030-022-10383-y PMC 바로가기
Anisodamine potently inhibits SARS-CoV-2 infection in vitro and targets its main protease아니소다민은 시험관 내에서 SARS-CoV-2 감염을 강력하게 억제하고 주요 프로테아제를 표적으로 합니다Article Published on 2022-08-062022-09-11 Journal: Biochemical and Biophysical Research Communication [Category] Coronavirus, COVID19(2023년), SARS, 치료제, [키워드] active site acute respiratory disease acute respiratory syndrome acute respiratory syndrome coronavirus Amino acid amino acid residue analyzed Anisodamine Antiviral antiviral activity antiviral agent cells Chinese co-cultured coronavirus coronavirus disease Coronavirus disease 2019 COVID-19 Cys145 disease docking score effective drug effective drugs Gly143 H-bond HEK293 immunofluorescence assay in vitro indicated Infection inhibit M pro main protease molecular docking molecular docking studies Molecular docking study pandemic predicted protease pseudovirus entry reduced SARS-CoV-2 SARS-COV-2 infection SARS-CoV-2 main protease severe acute respiratory syndrome Coronavirus severe acute respiratory syndrome coronavirus 2 suppressed target the SARS-CoV-2 therapeutic drug Traditional Chinese medicine treating COVID-19 Treatment treatment of COVID-19 Vero E6 VERO E6 cells viral infection Viral infection. [DOI] 10.1016/j.bbrc.2022.05.024 PMC 바로가기 [Article Type] Article
Phytochemical Discrimination, Biological Activity and Molecular Docking of Water-Soluble Inhibitors from Saussurea costus Herb against Main Protease of SARS-CoV-2SARS-CoV-2의 주요 프로테아제에 대한 Saussurea costus Herb의 수용성 억제제의 식물화학적 판별, 생물학적 활성 및 분자 도킹Article Published on 2022-08-012022-09-11 Journal: Molecules [Category] SARS, 변종, [키워드] activity andrographolide ATCC Bacterial binding affinity Bioavailability Biological biological activity carbohydrate carbohydrates carboxylic acid catalytic dyad Cell cell entry Compound coronavirus coronavirus SARS-CoV-2 costus COVID-19 Cys145 D614G variant Delta discrimination docked Escherichia coli event Fatty acid fatty acids FIVE followed by Gamma gas chromatography Gas Chromatography-Mass Spectrometry GC-MS GC-MS profiling Herb His41 HSV-1 virus inhibit inhibitor inhibitory effect investigated M pro main protease mass spectrometry medical system molecular docking molecular docking. phytochemical preference prevalent protease Protein pseudovirus ranged residue room temperature SARS-CoV-2 SARS-CoV-2 entry Saussurea Saussurea costus Siddha spike Spike proteins Staphylococcus aureus Sterol Strains tannin tannins temperature these compounds variant virucidal virus VoC water [DOI] 10.3390/molecules27154908 PMC 바로가기 [Article Type] Article
Hepatitis C virus NS3/4A inhibitors and other drug-like compounds as covalent binders of SARS-CoV-2 main proteaseSARS-CoV-2 주요 프로테아제의 공유 결합제로서의 C형 간염 바이러스 NS3/4A 억제제 및 기타 약물 유사 화합물Article Published on 2022-07-162022-09-11 Journal: Scientific Reports [Category] COVID19(2023년), SARS, 변종, 신약개발, 치료제, [키워드] 3CL pro active site Antiviral antiviral inhibitor approved binding catalytic cause clinical trials clinically Compound compounds coronavirus disease Coronavirus disease 2019 COVID-19 COVID-19 therapeutics Cys145 derivative derivatives drug drug target Evidence global public health hepatitis C hepatitis C virus higher affinity inhibitor M pro maturation molecular docking studies Molecular docking study pandemic polyproteins protease Protein residue SARS-CoV-2 SARS-CoV-2 genome SARS-CoV-2 main protease Severe acute respiratory syndrome Spread the SARS-CoV-2 genome Vaccine variants virus [DOI] 10.1038/s41598-022-15930-z PMC 바로가기 [Article Type] Article
Small-Molecule Thioesters as SARS-CoV-2 Main Protease Inhibitors: Enzyme Inhibition, Structure-Activity Relationships, Antiviral Activity, and X-ray Structure DeterminationSARS-CoV-2 주요 프로테아제 억제제로서의 소분자 티오에스테르: 효소 억제, 구조-활성 관계, 항바이러스 활성 및 X선 구조 결정Article Published on 2022-07-142022-09-11 Journal: Journal of medicinal chemistry [Category] COVID19(2023년), SARS, 치료제, [키워드] 3CL pro activity antiviral activity beta-coronaviruses Calu Calu-3 catalytic cells Compound Coronaviral coronavirus covalent binding crystallization Cys145 Determination exhibited host cell in viral infections inhibited inhibition inhibitor inhibitors M pro MERS-CoV protease Replication residue SARS-CoV-1 SARS-CoV-2 SARS-CoV-2 Mpro Structure synthesis thioester Toxicity Transcription treat viral replication X-ray [DOI] 10.1021/acs.jmedchem.2c00636 PMC 바로가기 [Article Type] Article
Hydroxamate and thiosemicarbazone: Two highly promising scaffolds for the development of SARS-CoV-2 antivirals하이드록사메이트 및 티오세미카바존: SARS-CoV-2 항바이러스제 개발을 위한 2개의 매우 유망한 스캐폴드Article Published on 2022-07-012022-09-11 Journal: Bioorganic chemistry [Category] COVID19(2023년), SARS, 치료제, [키워드] acute respiratory syndrome coronavirus Antiviral antiviral drugs ASN142 binding carbon competitive inhibitor coronavirus 2 COVID-19 COVID-19 pandemic Cys145 cysteine cysteine protease cytotoxicity development Dilution Docking studies docking study DTT effective inhibitor exhibited fibroblast cell H-bond H-bonds Health Hydroxamates hydroxyl inhibitor M pro main protease oxygen protease provided respiratory SARS-CoV-2 severe acute respiratory syndrome Coronavirus severe acute respiratory syndrome coronavirus 2 stability target thioester Thiosemicarbazones. viral duplication [DOI] 10.1016/j.bioorg.2022.105799 PMC 바로가기 [Article Type] Article
In silico exploration of disulfide derivatives of Ferula foetida oleo-gum (Covexir®) as promising therapeutics against SARS-CoV-2SARS-CoV-2에 대한 유망한 치료제로서 Ferula foetida oleo-gum(Covexir®)의 이황화물 유도체의 실리코 탐사Article Published on 2022-07-012022-09-11 Journal: Computers in biology and medicine [Category] COVID19(2023년), SARS, 변종, [키워드] binding free energy binding mechanism Complexes conducted coronavirus COVID-19 Cys145 demonstrated derivative Disulfide drug electron density energy Energy decomposition Ferula Ferula foetida free energy GLN189 His41 inhibitor inhibitors Interaction ligands main role MM/PBGBSA free Energy omicron Omicron variant Quantum mechanics Quantum mechanics calculations. researcher residue SARS-CoV-2 SARS-CoV-2 main protease significantly Spread Vaccine van der Waal variant [DOI] 10.1016/j.compbiomed.2022.105566 PMC 바로가기 [Article Type] Article
Both Baicalein and Gallocatechin Gallate Effectively Inhibit SARS-CoV-2 Replication by Targeting M pro and Sepsis in Mice바이칼레인과 갈로카테킨 갈레이트는 모두 쥐의 M pro와 패혈증을 표적으로 하여 SARS-CoV-2 복제를 효과적으로 억제합니다Article Published on 2022-06-012022-09-11 Journal: Inflammation [Category] COVID19(2023년), SARS, 치료제, [키워드] antiviral drug antiviral drugs baicalein Case fatality rate catalytic site caused Compound coronavirus COVID-19 COVID-19 pandemic COVID-19 patient Cys145 cytokine Cytokine storm Cytokine storms develop docking result effective evaluated Fatality rate flavonoid flavonoids gallate hydrogen Hydrogen bond IL-10 IL-1α IL-4 increase Inflammatory inhibitory activity limit M pro Mild molecular docking mouse model Mouse models MPro Mpro protease murine No effective drug Novel coronavirus protease reduced Research SARS-CoV-2 Sepsis sepsis. Severe patient severe patients significantly survival rate Symptom syndrome targeting the SARS-CoV-2 TNF-α Treatment weight Z-score Z-scores [DOI] 10.1007/s10753-021-01602-z PMC 바로가기 [Article Type] Article
Covalent narlaprevir- and boceprevir-derived hybrid inhibitors of SARS-CoV-2 main proteaseSARS-CoV-2 주요 프로테아제의 공유 narlaprevir 및 boceprevir 파생 하이브리드 억제제Article Published on 2022-04-272022-09-11 Journal: Nature Communications [Category] COVID19(2023년), SARS, 변종, 신약개발, 치료제, [키워드] active site Antiviral antiviral property antivirals appear binding boceprevir candidate characterization comparable comparison complex component COVID-19 vaccines Critical Cys145 drug target Effectiveness explain Hepatitis hepatitis C in vitro inhibitor inhibitors of SARS-CoV-2 Interaction intrinsic joint M pro narlaprevir performed PF-07321332 protease Protease inhibitor protease inhibitors Protonation reaction relative residue SARS-CoV-1 SARS-CoV-2 variant Therapeutic treatment virus replication [DOI] 10.1038/s41467-022-29915-z PMC 바로가기 [Article Type] Article