Identification of potential SARS-CoV-2 M pro inhibitors integrating molecular docking and water thermodynamics분자 도킹과 물 열역학을 통합하는 잠재적인 SARS-CoV-2 M pro 억제제 식별Article Published on 2022-07-012022-09-11 Journal: Journal of biomolecular structure & dynamics [Category] COVID19(2023년), SARS, 치료제, [키워드] Analysis binding binding pocket caused chemotype Complete complex complexes coronavirus SARS-CoV-2 COVID-19 pandemic crystal structure Docking studies docking study effort flexible free energy globe health emergency high-resolution crystal structure hydrogen identification identify inhibit inhibitor intermolecular hydrogen bond Ligand M pro main protease MD simulation molecular molecular docking molecules protease protein-ligand protocol receptors SARS-CoV-2 SARS-CoV-2 main protease Scientific community scored selected silico studies silico study stability the SARS-CoV-2 thermodynamic water water thermodynamics. X-ray diffraction [DOI] 10.1080/07391102.2020.1867642 PMC 바로가기 [Article Type] Article
Primer for Designing Main Protease (M pro) Inhibitors of SARS-CoV-2SARS-CoV-2의 주요 프로테아제(M pro) 억제제 설계를 위한 프라이머Article Published on 2022-06-302022-09-11 Journal: The journal of physical chemistry letters [Category] COVID19(2023년), SARS, 신약개발, 치료제, [키워드] active against cathepsin inhibitor Combination Compound COVID-19 COVID-19 outbreak crystal structure death docking Guidance Infection information inhibitor inhibitor N3 inhibitors inhibitors of SARS-CoV-2 M pro protease reported SAR SARS-CoV-2 SARS-CoV-2 main protease Structure [DOI] 10.1021/acs.jpclett.2c01193 PMC 바로가기 [Article Type] Article
Commercially Available Flavonols Are Better SARS-CoV-2 Inhibitors than Isoflavone and Flavones상업적으로 이용 가능한 플라보놀은 이소플라본 및 플라본보다 더 나은 SARS-CoV-2 억제제입니다Article Published on 2022-06-302022-09-11 Journal: Viruses [Category] COVID19(2023년), SARS, 변종, [키워드] 50% effective concentration acute respiratory syndrome acute respiratory syndrome coronavirus acute respiratory syndrome coronavirus 2 Anti-inflammatory anti-SARS-CoV-2 apigenin Atazanavir Better Calu Calu-3 calu-3 cells circulating class comparable Compound coronavirus COVID-19 COVID-19 treatment different disease different diseases drugs evaluate ExoN exonuclease Fisetin flavone flavones flavonoids flavonol flavonols fruits Genistein humoral immune response hydroxyl hydroxyl group hydroxyl groups IMPROVE in silico inhibit SARS-CoV-2 inhibiting inhibitor isoflavone kaempferol Luteolin M pro Modification molecular molecular docking myricetin natural product Orientation potency protease quercetin SARS-CoV-2 Seven severe acute respiratory syndrome Coronavirus target TNF-α Treatment Vaccines variants variants of concern [DOI] 10.3390/v14071458 PMC 바로가기 [Article Type] Article
Defining the substrate envelope of SARS-CoV-2 main protease to predict and avoid drug resistance약물 내성을 예측하고 피하기 위한 SARS-CoV-2 주요 프로테아제의 기질 외피 정의Article Published on 2022-06-212022-09-11 Journal: Nature Communications [Category] COVID19(2023년), SARS, 변종, 치료제, [키워드] antiviral therapies antiviral therapy antivirals binding cleavage Clinical use COVID-19 pandemic Critical drug resistance effective Efficacy elements enzyme Enzymes High-resolution identify inhibitor inhibitors M pro maturation morbidity and mortality Mutation nine peptide peptides polymerases predict promote protease Protease inhibitor protease inhibitors Proteases resistance mutations robust SARS-CoV-2 SARS-CoV-2 main protease SARS-CoV-2 variant SARS-CoV-2 variants severe disease Spread Structure susceptible to define treatment strategy Vaccine viral pathogen [DOI] 10.1038/s41467-022-31210-w PMC 바로가기 [Article Type] Article
Multi-Step In Silico Discovery of Natural Drugs against COVID-19 Targeting Main Protease주요 프로테아제를 표적으로 하는 COVID-19에 대한 천연 약물의 다중 단계 In Silico 발견Article Published on 2022-06-212022-09-11 Journal: International Journal of Molecular Sciences [Category] COVID19(2023년), SARS, 치료제, [키워드] 6LU7 Antiviral compounds binding affinities binding mode carried co-crystallized Compound compounds COVID-19 docking drug eight Election exhibited experiment in silico inhibit SARS-CoV-2 inhibitor Ligand M pro main protease MD simulations MM-PBSA molecular molecular docking molecular fingerprints multi natural PDB performed profiles protease SARS-CoV-2 main protease similarity step Streptovaricin structural similarity targeting Toxicity was done was performed [DOI] 10.3390/ijms23136912 PMC 바로가기 [Article Type] Article
Comprehensive fitness landscape of SARS-CoV-2 M pro reveals insights into viral resistance mechanismsSARS-CoV-2 M pro의 종합적인 피트니스 환경은 바이러스 저항 메커니즘에 대한 통찰력을 보여줍니다Article Published on 2022-06-202022-09-11 Journal: eLife [Category] COVID19(2023년), SARS, 변종, 유전자 메커니즘, 치료제, [키워드] active site acute respiratory syndrome acute respiratory syndrome coronavirus acute respiratory syndrome coronavirus-2 addition Amino acid amino acid changes amino acids analyzed Anti-viral drugs can be used cleave Complete Comprehensive conserved contribute Coronavirus-2 correlated Critical deep mutational scanning deep sequencing defined drug drug design drug resistance Effect effective elicit evade Evolution Evolutionary biology expression functional human population Infectious disease inhibitor inhibitors life cycle M pro main protease mechanism Microbiology MPro Mutation network new strain performed physically protease Protein reduced reveal S. cerevisiae SARS-CoV-2 SARS-CoV-2 main protease selection pressure Severe acute respiratory syndrome severe acute respiratory syndrome Coronavirus Toxicity Vaccines variant viral life cycle Viral resistance virulent yeast [DOI] 10.7554/eLife.77433 PMC 바로가기 [Article Type] Article
Design of Novel Enantiopure Dispirooxindolopyrrolidine-Piperidones as Promising Candidates toward COVID-19: Asymmetric Synthesis, Crystal Structure and In Silico StudiesCOVID-19에 대한 유망한 후보로서의 새로운 Enantiopure Dispirooxindolopyrrolidine-Piperidones의 설계: 비대칭 합성, 결정 구조 및 인실리코 연구Article Published on 2022-06-202022-09-11 Journal: Molecules [Category] COVID19(2023년), SARS, 치료제, [키워드] Analysis anti-viral drug binding binding mode candidate Compound COVID-19 COVID-19 treatment COVID-19 vaccines crystal crystal structure Effectiveness enantiopure spirooxindolopyrrolidine-piperidones evaluated exhibited Hirshfeld analysis inhibit inhibitors of SARS-CoV-2 investigated M pro molecular molecular docking molecular dynamics Molecular dynamics simulation novel protease Protein SARS-CoV-2 Spread Structure synthesis these compound these compounds Transmission Treatment virus X-ray diffraction [DOI] 10.3390/molecules27123945 PMC 바로가기 [Article Type] Article
Identification of Aloe-derived natural products as prospective lead scaffolds for SARS-CoV-2 main protease (M pro) inhibitorsSARS-CoV-2 주요 프로테아제(M pro) 억제제에 대한 전향적 납 지지체로서의 알로에 유래 천연물 식별Article Published on 2022-06-152022-09-11 Journal: Bioorganic & medicinal chemistry letters [Category] COVID19(2023년), SARS, 변종, 치료제, [키워드] 3CL(pro) active site Aloe aloeresin D. Aloesin Analysis Antiviral approval binding energy catalytic caused Compound COVID-19 pandemic death demonstrated dose response curve dose response curves drug target effort enzyme FIVE Follow-up HCV Hill HIV identification identify in vitro Infection inhibitor inhibitors kinetic knowledge M pro M(pro) molecular molecular docking studies Molecular docking study natural natural products new SARS-CoV-2 offer protease Protease inhibitor protease inhibitors retrieved SARS-CoV-2 SARS-CoV-2 main protease SARS-CoV-2 variants screened small molecule structure-function TCID Therapies vaccination variants viruses [DOI] 10.1016/j.bmcl.2022.128732 PMC 바로가기 [Article Type] Article
Pyronaridine Protects against SARS-CoV-2 Infection in Mouse파이로나리딘은 마우스의 SARS-CoV-2 감염으로부터 보호합니다Article Published on 2022-06-102022-09-11 Journal: ACS Infectious Diseases [Category] COVID19(2023년), SARS, 진단, 치료제, [키워드] Antiviral antiviral activity antiviral drug antiviral drugs approved assist Cell cells chemokine coronavirus COVID-19 demonstrated Ebola Efficacy evaluated in vitro in vivo infiltration inhibit SARS-CoV-2 inhibited involved K18-hACE lung Lung pathology Lungs M pro mice molecular mechanism mouse pro-inflammatory pro-inflammatory cytokines pyronaridine reducing reduction in Remdesivir Replication respiratory Respiratory Coronavirus SARS-CoV-2 SARS-CoV-2 replication severe acute respiratory coronavirus Spike protein statistically significant reduction structure activity relationship the SARS-CoV-2 therapeutic Transgenic mouse Treatment Viral Viral load [DOI] 10.1021/acsinfecdis.2c00091 PMC 바로가기 [Article Type] Article
Penicillin Derivatives Inhibit the SARS-CoV-2 Main Protease by Reaction with Its Nucleophilic Cysteine페니실린 유도체는 친핵성 시스테인과 반응하여 SARS-CoV-2 주요 프로테아제를 억제합니다Article Published on 2022-06-092022-09-11 Journal: Journal of medicinal chemistry [Category] COVID19(2023년), SARS, 치료제, [키워드] analyses Analysis Bacterial Clinical efficacy complex COVID-19 COVID-19 treatment crystallographic analyses cysteine cysteine proteases derivative Enzymes highlight inhibitor inhibitors M pro mass spectrometric mechanism nucleophilic penicillin protease reaction SARS-CoV-2 main protease Serine shown synthesis the SARS-CoV-2 Treatment [DOI] 10.1021/acs.jmedchem.1c02214 PMC 바로가기 [Article Type] Article