Potential RNA-dependent RNA polymerase (RdRp) inhibitors as prospective drug candidates for SARS-CoV-2Review Article Published on 2023-03-182024-09-05 Journal: European journal of medicinal chemistry [Category] update2024, [키워드] computational studies COVID-19 Favipiravir molnupiravir polymerase RdRP Remdesivir SARS-CoV-2 [DOI] 10.1016/j.ejmech.2023.115292 PMC 바로가기 [Article Type] Review Article
Synthesis of Potential Antiviral Agents for SARS-CoV-2 Using Molecular Hybridization ApproachArticle Published on 2022-09-122022-11-15 Journal: Molecules [Category] SARS, 치료제, [키워드] agent antiviral property approach computational studies conjugate Conjugates cytotoxicity healthcare hybridization indole investigated molecular Molecular modeling Potential quinoline rhodanine. SAR-CoV-2 SARS-CoV-2 small molecule synthesis virus [DOI] 10.3390/molecules27185923 PMC 바로가기
In Silico and In Vitro Studies of Alchemilla viridiflora Rothm-Polyphenols’ Potential for Inhibition of SARS-CoV-2 InternalizationAlchemilla viridiflora Rothm-Polyphenols의 SARS-CoV-2 내재화 억제 가능성에 대한 실리코 및 체외 연구Article Published on 2022-08-142022-09-11 Journal: Molecules [Category] SARS, 변종, [키워드] ACE2 Alchemilla viridiflora Rothm. angiotensin Angiotensin-converting enzyme angiotensin-converting enzyme 2 Antiviral agents binding binding energy binding interaction Compound computational studies Computational study Contact COVID-19 COVID-19 pandemic dose doses E484K effective Effectiveness exhibited flavonoid G476S glycoprotein Health higher affinity highest in silico in vitro inhibited inhibition internalization investigated K417N methanol molecular docking studies Molecular docking study Mutation N439K N501Y neuropilin Neuropilin-1 NRP1 outbreak plants polyphenols Potential Prevent quercetin receptor receptors resulting SARS-CoV-2 SARS-CoV-2 strain selected significantly spike glycoprotein tested V483A virus virus infection Virus spike wild strain [DOI] 10.3390/molecules27165174 PMC 바로가기 [Article Type] Article
The structural role of SARS-CoV-2 genetic background in the emergence and success of spike mutations: The case of the spike A222V mutation스파이크 돌연변이의 출현과 성공에서 SARS-CoV-2 유전적 배경의 구조적 역할: 스파이크 A222V 돌연변이의 경우Article Published on 2022-07-112022-09-11 Journal: PLoS Pathogens [Category] COVID19(2023년), SARS, 변종, [키워드] A222V A222V mutation ACE2 binding characteristic clade computational studies Computational study Delta Effectiveness functional genetic background increase Mutation neutralization capacity not affect not reduce Point mutation promote question raising RBD SARS-CoV-2 SARS-CoV-2 variant sera serological Spain Vaccine viral infection [DOI] 10.1371/journal.ppat.1010631 PMC 바로가기 [Article Type] Article
Multisystem Inflammatory Syndrome in Children and Long COVID: The SARS-CoV-2 Viral Superantigen Hypothesis소아 및 장기 코로나의 다기관 염증 증후군: SARS-CoV-2 바이러스 초항원 가설Article Published on 2022-07-072022-09-11 Journal: Frontiers in Immunology [Category] COVID19(2023년), SARS, 치료기술, [키워드] addition Alter attribute autoantibodies autoantibody autoimmune responses Autoimmunity Bacterial binding Cell change children children with MIS-C circulating computational studies conjunctivitis conserved contribute COVID COVID-19 develop elevated exposure to feature febrile Fever Gastrointestinal glycoprotein Gut high affinity hyperinflammation immune response Immunosequencing Inflammatory inflammatory disease initial Kawasaki disease Long Long COVID MHC class II MHC Class II proteins MIS-C MIS-C multisystem inflammatory syndrome in children motif Multiorgan Neurological complication Neurological complications Neurological symptom Neurological symptoms neuronal neurotoxin neurotoxin-like segment oral mucosa PASC Patient patients pediatric Peripheral blood peripheral blood samples persistence persistent fever Post-acute sequelae of COVID-19 (PASC) prolonged exposure promote Proteins rashes resulting SAgs SARS-CoV-2 SARS-COV-2 infection SARS-CoV-2 RNA SARS-CoV-2 spike SARS-CoV-2 virus SEB Sequence analysis serum cytokine levels severity Shock similarity staphylococcal enterotoxin staphylococcal enterotoxin B strawberry strawberry tongue Structure superantigen superantigen-like motif. syndrome systemic hyperinflammation T-cell receptor TCR TCRs the SARS-CoV-2 the SARS-CoV-2 virus Toxic shock Toxic shock syndrome TRBV11-2 triggered TSS unique β variable [DOI] 10.3389/fimmu.2022.941009 PMC 바로가기 [Article Type] Article
SARS-CoV-2 Omicron Variant Binds to Human Cells More Strongly than the Wild Type: Evidence from Molecular Dynamics SimulationSARS-CoV-2 오미크론 변이체는 야생형보다 더 강력하게 인간 세포에 결합합니다: 분자 역학 시뮬레이션의 증거Article Published on 2022-06-302022-09-11 Journal: The journal of physical chemistry. B [Category] COVID19(2023년), SARS, 변종, [키워드] acute respiratory syndrome acute respiratory syndrome coronavirus acute respiratory syndrome coronavirus 2 addition angiotensin B.1.1.529 bind binding affinities binding affinity binding free energy calculated comparable complex computational studies Computational study contagious coronavirus COVID-19 pandemic Critical distribution domain Dynamics electrostatic interaction ENhance examined free energy glycan glycans hACE2 heterogeneous homogeneous Human human Angiotensin-converting enzyme Human angiotensin-converting enzyme 2 human cell human cells infection rate Interaction molecular molecular dynamics Molecular dynamics simulation Molecular mechanics Mutation omicron Omicron variant Open problem pandemic RBD Receptor binding domain reported residue SARS-CoV-2 severe acute respiratory syndrome Coronavirus shown Simulation Spike protein stability surface area T478K the binding affinity the RBD variant viral RBD wild type [DOI] 10.1021/acs.jpcb.2c01048 PMC 바로가기 [Article Type] Article
Going Retro, Going Viral: Experiences and Lessons in Drug Discovery from COVID-19레트로화, 바이럴화: COVID-19 약물 발견의 경험과 교훈Article Published on 2022-06-142022-09-11 Journal: Molecules [Category] Coronavirus, COVID19(2023년), SARS, 신약개발, 치료제, [키워드] active site Antibiotics binding binding site Cell culture Clinical use computational studies Computational study COVID-19 COVID-19 pandemic develop docking drug Drug discovery drug target effective effort enzyme experience fidaxomicin flexible implication improvement in silico in vitro inhibit inhibitors lesson Ligand ligands Mutagenesis NiRAN nucleotide nucleotide analogs pace pathogen Pathogens predicted protein complex protein complexes RdRP researcher rifabutin rifamycins. RNA synthesis RNA-dependent RNA polymerase SARS-CoV-2 SARS-CoV-2 RdRp severity silico studies speed Spread throughput viral replication Virtual screening [DOI] 10.3390/molecules27123815 PMC 바로가기 [Article Type] Article
Synthetic flavonoids as potential antiviral agents against SARS-CoV-2 main proteaseSARS-CoV-2 주요 프로테아제에 대한 잠재적인 항바이러스제로서의 합성 플라보노이드Article Published on 2022-05-012022-09-11 Journal: Journal of biomolecular structure & dynamics [Category] COVID19(2023년), SARS, 신약개발, 치료제, [키워드] 3-benzyloxyflavones 3-O-flavonol glycosides antiviral agent antiviral drug antiviral drugs binding binding affinity binding free energy catalytic dyad causative agent claimed complex Compound computational studies Computational study conserved COVID-19 COVID-19 pandemic crystal structure demonstrated docking Drug discovery effective facilitated filtered flavonoids flavonols free energy Free energy calculations healthcare providers in silico In silico methods in-silico Infection inhibit inhibitor Interaction iterative M pro molecular molecular docking molecules oxoaurones Panic performed protease protein-ligand reproduction residue resulting SARS-CoV-2 SARS-CoV-2 main protease stability substrate binding site synthetic targeting thioaurones thioflavonols. Treatment treatment of COVID-19 unavailability Vaccine Virtual screening [DOI] 10.1080/07391102.2020.1850359 PMC 바로가기 [Article Type] Article
In vitro and computational insights revealing the potential inhibitory effect of Tanshinone IIA against influenza A virusArticle Published on 2022-02-012023-06-23 Journal: Computers in biology and medicine [Category] 신종인플루엔자, [키워드] Antiviral computational studies H1N1 Influenza Tanshinone IIA. [DOI] 10.1016/j.compbiomed.2021.105149
Prediction of the effects of the top 10 nonsynonymous variants from 30229 SARS-CoV-2 strains on their proteins30229 SARS-CoV-2 균주의 상위 10개 동의어가 아닌 변이체가 단백질에 미치는 영향 예측Article Published on 2022-01-062022-09-11 Journal: F1000Research [Category] SARS, 변종, [키워드] addition affecting Amino acid amino acid residue Analysis analyzed bioinformatics cause co-mutation computational studies Computational study consequence COVID-19 D614G Deleterious Effect Frequency functions highest Impact in vitro in vivo Multiple studies Mutation N protein N501Y nine nonsynonymous mutation nonsynonymous mutation. Nonsynonymous mutations nonsynonymous variant Nsp12 nsp5 ORF1 ORF1a ORF1b ORF3 ORF3a outbreak P323L pathogen prediction Protein protein structure Proteins Q57H reported S protein SARS-CoV-2 SARS-CoV-2 genome SARS-CoV-2 genome sequences SARS-CoV-2 protein SARS-CoV-2 proteins SARS-CoV-2 strain SARS-CoV-2 virus stability Structure the SARS-CoV-2 genome wild type Wuhan Wuhan, China [DOI] 10.12688/f1000research.72904.2 PMC 바로가기 [Article Type] Article