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 selected target protein target proteins targets therapeutic Thr190 were assessed [DOI] 10.1007/s11030-022-10383-y PMC 바로가기
Screening and Characterization of Shark-Derived VNARs against SARS-CoV-2 Spike RBD ProteinArticle Published on 2022-09-182022-11-16 Journal: International Journal of Molecular Sciences [Category] SARS, 변종, [키워드] ACE2 addition affinity angiotensin-converting enzyme 2 antibodies antibody fragment Antibody therapeutics Antigen bi-paratopic VNAR binding binding affinities characterization classical complexes COVID-19 Delta domain epitope exhibited FIVE flexible fusing fusion gel filtration immunized inaccessible motif omicron Protein RBD RBD binding receptor recognize reported SARS-CoV SARS-CoV-2 SARS-CoV-2 RBD Screening shark spike Spike protein the RBD the SARS-CoV-2 variants VNAR wildtype [DOI] 10.3390/ijms231810904 PMC 바로가기
Structural basis of Omicron immune evasion: A comparative computational study오미크론 면역 회피의 구조적 기반: 비교 전산 연구Article Published on 2022-08-012022-09-11 Journal: Computers in biology and medicine [Category] COVID19(2023년), SARS, 변종, [키워드] ACE2 Affect Analysis angiotensin antibody binding affinities binding affinity Compromised Compromised neutralisation Critical Delta develop effective Effectiveness Efficacy evaluated explain immune Immune escape immune evasion immunogenic interact Interaction interface mapped molecular docking molecular dynamics Molecular dynamics simulation molecular dynamics simulations Mutation neutralisation Neutralising Antibodies neutralising antibody new strain omicron Omicron variant Protein RBD Receptor binding domain receptors reported robust S protein SARS-CoV-2 SARS-CoV-2 variants several variants Spike protein the antibody the binding affinity the spike protein Vaccine Vaccine design variant variants variants of concern virus [DOI] 10.1016/j.compbiomed.2022.105758 PMC 바로가기 [Article Type] Article
BA.2.12.1, BA.4 and BA.5 escape antibodies elicited by Omicron infectionBA.2.12.1, BA.4 및 BA.5는 Omicron 감염에 의해 유발된 항체를 탈출합니다.Comparative Study Published on 2022-08-012022-09-11 Journal: Nature [Category] COVID19(2023년), MERS, SARS, 변종, 유전자 메커니즘, 진단, [키워드] ACE2 acute respiratory syndrome acute respiratory syndrome coronavirus angiotensin Angiotensin-converting enzyme angiotensin-converting enzyme 2 antibodies antibody bebtelovimab binding affinities binding affinity booster cilgavimab clone comparison coronavirus cross-reactive distribution Efficiency elicited enzyme epitope Epitopes escape mutation evade exhibiting humoral Humoral immunity immune memory individual induce Infection L452R Lineage mechanism Mutation mutations neutralization neutralize Neutralizing antibodies neutralizing antibody omicron Omicron variants plasma profile recall receptor Receptor binding Receptor-binding domain referred to respiratory resulting sarbecovirus SARS-CoV-2 SARS-CoV-2 spike protein severe acute respiratory syndrome Coronavirus severe acute respiratory syndrome coronavirus 2 specific antibodies Spike mutant spike mutants Spike protein Spike proteins the receptor-binding domain therapeutic Transmissibility vaccination Vaccine variant variants Viral viral spike protein wild-type WT SARS-CoV-2 [DOI] 10.1038/s41586-022-04980-y PMC 바로가기 [Article Type] Comparative Study
Fast Prediction of Binding Affinities of SARS-CoV-2 Spike Protein and Its Mutants with Antibodies through Intermolecular Interaction Modeling-Based Machine Learning분자간 상호작용 모델링 기반 기계 학습을 통한 SARS-CoV-2 스파이크 단백질 및 항체와의 돌연변이체의 결합 친화도의 빠른 예측Article Published on 2022-07-212022-09-11 Journal: The journal of physical chemistry. B [Category] COVID19(2023년), SARS, 변종, [키워드] addition affinity antibodies antibodies binding antibody resistance Antibody therapeutics antigens approach artificial intelligence base binding binding affinities binding affinity COVID-19 Cryo-electron microscopy develop Effect help Interaction intermolecular interaction intermolecular interactions machine learning machine learning model machine learning models methodology modeling monoclonal antibodies monoclonal antibody mutant Mutation novel SARS-CoV-2 virus overcome pandemic predict prediction produced Receptor binding domain reported SARS-CoV-2 SARS-CoV-2 antibodies SARS-CoV-2 antibody SARS-CoV-2 virus spike Spike protein Structure the binding affinity the spike protein the vaccine variant variants of concern was used wild-type wild-type virus X-ray crystallography [DOI] 10.1021/acs.jpcb.2c02123 PMC 바로가기 [Article Type] Article
DNA aptamers inhibit SARS-CoV-2 spike-protein binding to hACE2 by an RBD- independent or dependent approachDNA 앱타머는 RBD-독립적 또는 의존적 접근에 의해 hACE2에 대한 SARS-CoV-2 스파이크-단백질 결합을 억제합니다Article Published on 2022-07-182022-09-11 Journal: Theranostics [Category] COVID19(2023년), MERS, SARS, 변종, 진단, [키워드] affinity anti-RBD anti-S2 Anti-spike approach aptamer best binding binding affinities binding affinity block can be used Candidates cells conserved coronavirus COVID-19 pandemic Delta develop diagnostic DNA DNA aptamer Efficacy ELISA fusion aptamer hACE2 IMPROVE independent Infection inhibit inhibit SARS-CoV-2 inhibitor Interaction Ligand ligands linker molecular New coronavirus omicron optimization outbreak Prevent RBD recognize reported S2-protein SARS-CoV-2 selection process sequence spike-protein the RBD therapeutic variant variants were measured WT spike [DOI] 10.7150/thno.74428 PMC 바로가기 [Article Type] Article
The Impact of D614G Mutation of SARS-COV-2 on the Efficacy of Anti-viral Drugs: A Comparative Molecular Docking and Molecular Dynamics StudySARS-COV-2의 D614G 돌연변이가 항바이러스제의 효능에 미치는 영향: 분자 도킹 및 분자 역학 비교 연구Article Published on 2022-07-062022-09-11 Journal: Current microbiology [Category] COVID19(2023년), SARS, 변종, 치료제, [키워드] affected Analysis antiviral drug antiviral drugs binding affinities binding affinity Cell cell surface Characteristics Comparative Coronaviruses cytarabine D614G D614G variant docking method docking result docking results drug Dynamics evaluated exhibited Impact In-vitro Interaction molecular docking molecular dynamics Molecular dynamics simulation mutated Mutation parameter rate of infection receptor reliability reported ribavirin Spike protein the binding affinity the RBD the spike protein was performed [DOI] 10.1007/s00284-022-02921-6 PMC 바로가기 [Article Type] Article
Predictive medicinal metabolites from Momordica dioica against comorbidity related proteins of SARS-CoV-2 infectionsSARS-CoV-2 감염의 동반 질환 관련 단백질에 대한 Momordica dioica의 예측 의약 대사 산물Article Published on 2022-07-012022-09-11 Journal: Journal of biomolecular structure & dynamics [Category] COVID19(2023년), SARS, 치료제, [키워드] ACE-2 ADME angiotensin angiotensin converting enzyme antidiabetic Antiviral binding binding affinities Blood brain barrier cardiovascular disease catechin comorbid comorbid condition comorbid conditions Comorbidity Compound correlated DDP4 diabetes dipeptidyl peptidase docking score DPP4 drugs enzyme exhibited Favipiravir flavonoid flavonoids gastrointestinal tract hederagenin Human Hydroxychloroquine immune immunomodulatory activities in silico in vitro investigated involved kidney ligands metabolite molecular molecular docking Momordica Momordica dioica oleanolic acid plant predicted protease Proteases Protein quercetin RdRP receptor reflect Remdesivir reported RNA-dependent RNA polymerase Safe SARS-CoV-2 SARS-COV-2 infection SARS-CoV-2 infections SARS-CoV-2 main protease significant interaction Spike protein the SARS-CoV-2 therapeutic viral entry viral proteases [DOI] 10.1080/07391102.2020.1868340 PMC 바로가기 [Article Type] Article
Biflavonoids from Rhus succedanea as probable natural inhibitors against SARS-CoV-2: a molecular docking and molecular dynamics approachSARS-CoV-2에 대한 가능한 천연 억제제로서의 Rhus succedanea의 비플라보노이드: 분자 도킹 및 분자 역학 접근Article Published on 2022-07-012022-09-11 Journal: Journal of biomolecular structure & dynamics [Category] COVID19(2023년), SARS, 치료제, [키워드] affinity Antiviral antiviral activity approach Biflavonoid biflavonoids binding affinities binding affinity binding mode binding modes binding site Bioflavonoid catalytic catalytic site complexes Compound conformational coronavirus COVID-19 drug Drug development drugs effective vaccine Effective vaccines enzyme fluctuations highlight human population hydrophilic hydrophobic in viral in vitro in vivo inhibitor initial Interaction less molecular molecular docking molecular dynamic simulation molecular dynamic simulations molecular dynamics Molecular dynamics simulation molecular interaction MPro Mpro protein outbreak Panic protease provide Replication reported researcher residues Rhus Rhus succedanea RNA viruses Safe SARS-CoV-2 SARS-CoV-2 Mpro therapeutic threat unavailability viral replication virus worldwide pandemic [DOI] 10.1080/07391102.2020.1858165 PMC 바로가기 [Article Type] Article
In silico screening of some compounds derived from the desert medicinal plant Rhazya stricta for the potential treatment of COVID-19 Research Published on 2022-07-012022-10-05 Journal: Scientific Reports [Category] COVID19(2023년), SARS, 신약개발, 치료기술, 치료법, 치료제, [키워드] Acidic Analysis antiviral activity aromatic group average binding affinities binding affinity binding free energy binding interaction Ceftazidime Cell Compound coronavirus COVID-19 demonstrated docking exceptional exhibited FIVE fraction functional greater groups Health high stability HPLC Hydrogen bond in silico in vitro study Interaction less lowest MD simulation Molecular dynamics simulation occurred oxygen pandemic penetration Potential treatment predict Protein RBD RBD residue Receptor binding domain required retained SARS-CoV-2 SARS-CoV-2 viral selected similarity suggested the RBD the SARS-CoV-2 these compound Toxicity Treatment [DOI] 10.1038/s41598-022-15288-2 [Article Type] Research