Commercial SARS-CoV-2 Targeted, Protease Inhibitor Focused and Protein–Protein Interaction Inhibitor Focused Molecular Libraries for Virtual Screening and Drug DesignReview Published on 2021-12-302022-10-29 Journal: International Journal of Molecular Sciences [Category] COVID-19, SARS, [키워드] Analysis applied approaches caused Compound computer-aided drug design COVID-19 disease docking drug drug design evaluated Final focused libraries functional global pandemic High-throughput virtual screening IMPROVE in silico drug design Inclusion information inhibitor lack library Ligand majority molecular molecular docking offered potential therapeutic target Protein protocol provided raised receptor reported SARS-CoV-2 Screening structure-based design target targeted libraries Virtual screening were given [DOI] 10.3390/ijms23010393 PMC 바로가기 [Article Type] Review
In Silico Evaluation of Iranian Medicinal Plant Phytoconstituents as Inhibitors against Main Protease and the Receptor-Binding Domain of SARS-CoV-2SARS-CoV-2의 주요 프로테아제 및 수용체 결합 도메인에 대한 억제제로서의 이란 약용 식물 식물 성분의 실리코 평가Article Published on 2021-09-212022-09-10 Journal: Molecules [Category] SARS, 유전자 메커니즘, 치료제, [키워드] acute respiratory syndrome acute respiratory syndrome coronavirus acute respiratory syndrome coronavirus 2 Antiviral effect astragalin binding free energy caused chelidimerine comorbid condition comorbid conditions complexes component components coronavirus coronavirus disease Coronavirus disease 2019 Coronavirus infection COVID-19 cultures determine disease domain drug Effectiveness elderly focus free energy gallate global pandemic Human illness illnesses individual Infection inhibitor inhibitors Interaction Laboratory M pro main protease mechanism medicinal plant Medicines molecular docking molecular dynamics Molecular dynamics simulation natural Novel coronavirus novel coronavirus disease plant plants Prevent protease Proteins RBD Receptor-binding domain Research respiratory rutin SARS-CoV-2 severe acute respiratory syndrome Coronavirus specific treatment structure-based design treat variety Wuhan Wuhan, China [DOI] 10.3390/molecules26185724 PMC 바로가기 [Article Type] Article
A synthetic nanobody targeting RBD protects hamsters from SARS-CoV-2 infectionRBD를 표적으로 하는 합성 나노바디는 SARS-CoV-2 감염으로부터 햄스터를 보호합니다Article Published on 2021-07-302022-09-12 Journal: Nature Communications [Category] SARS, 변종, 진단, 치료제, [키워드] ACE2 protein animal model animal models antibody bind binding Bioavailability biochemical candidate Candidates causative agent Clinical sign Clinical signs COVID-19 domain feature form hamster hamsters high affinity high stability host cell in vitro inhibited Interaction Live virus llama mechanism medical intervention nanobodies nanobody neutralization activity Neutralizing Neutralizing antibodies offer outbreak PROTECT pseudoviruses RBD RBD-ACE2 Receptor-binding domain reduce SARS-CoV-2 SARS-COV-2 infection SARS-CoV-2 pseudovirus SARS-CoV-2 pseudoviruses single dose storage structure-based design sybodies sybody synthetic nanobodies synthetic nanobody therapeutic therapeutic activity Viral RNA viral RNA load virus X-ray crystallography [DOI] 10.1038/s41467-021-24905-z PMC 바로가기 [Article Type] Article
Targeting Viral Surface Proteins through Structure-Based DesignReview Published on 2021-07-082022-10-28 Journal: Viruses [Category] COVID-19, [키워드] Antiviral computational protein design emerging respiratory viruses glycoprotein Glycoproteins host cell Intervention Mutation pathogenic virus Prevent Protective public health rational design respiratory viruses Spread structural vaccinology structure-based design surface targeting therapy Vaccine Vaccines viral infection viral particle virus zoonotic origin [DOI] 10.3390/v13071320 PMC 바로가기 [Article Type] Review
Piece of the puzzle: Remdesivir disassembles the multimeric SARS-CoV-2 RNA-dependent RNA polymerase complex퍼즐 조각: Remdesivir는 다량체 SARS-CoV-2 RNA 의존성 RNA 중합효소 복합체를 분해합니다Article Published on 2021-06-012022-09-11 Journal: Cell biochemistry and biophysics [Category] SARS, 치료제, [키워드] Accelerated molecular dynamics simulation adenosine ATP binding complex computational simulations contribute Detachment disrupt domain domains finding flexible followed by global mortality higher affinity hosts Human mechanism molecular molecular dynamics Molecular dynamics simulation non-structural proteins Nsp7 NSP8 nucleotide PALM Perturbation piece RdRP Remdesivir Replication replicative reported RNA RNA-dependent RNA polymerase SARS-CoV-2 SARS-like coronavirus significantly Spread structure-based design subunit the SARS-CoV-2 underlie Viral RNA virus [DOI] 10.1007/s12013-021-00977-y PMC 바로가기 [Article Type] Article
Structure-based drug design of an inhibitor of the SARS-CoV-2 (COVID-19) main protease using free software: A tutorial for students and scientistsResearch article Published on 2021-06-012022-10-05 Journal: European journal of medicinal chemistry [Category] SARS, 신약개발, [키워드] AutoDock AutoDock vina coronavirus COVID-19 disseminate drug drug candidate drug design experimental validation help homologous information inhibitor Interaction Main protease (Mpro) inhibitor modify molecular docking Molecular modeling tutorial MPro pandemic Pandemics peptide Peptide inhibitor protease protocol provide SARS Coronavirus SARS-CoV SARS-CoV-2 SARS-CoV-2 Mpro structure-based design Structure-based drug design (SBDD) structures the SARS-CoV-2 UCSF Chimera X-ray X-ray crystallographic structure [DOI] 10.1016/j.ejmech.2021.113390 [Article Type] Research article
Identification of potential natural inhibitors of the receptor-binding domain of the SARS-CoV-2 spike protein using a computational docking approachResearch Article Published on 2021-03-122022-10-28 Journal: Qatar Medical Journal [Category] COVID-19, [키워드] acute respiratory syndrome anti-SARS-CoV-2 antiviral activity Antiviral compounds antiviral drugs approach average binding binding affinity binding mode CLC Compound compounds Computational docking coronavirus CoV described determine docking drug drug candidates effective Favipiravir FIVE gallate generate glycyrrhizin H-bonds host cells Hydroxychloroquine identification identify inhibitor inhibitory effect Interaction lab Microscopy molecular docking natural antiviral pandemic PDB performed predicted Protein RBD RBD domain relationship reported SARS-CoV SARS-CoV-2 SARS-CoV-2 S glycoprotein SARS-CoV2 spike glycoprotein Spike protein structure-based design the RBD the receptor-binding domain the SARS-CoV-2 the spike protein therapy treat Vaccine Virtual screening virus was used [DOI] 10.5339/qmj.2021.12 PMC 바로가기 [Article Type] Research Article
A high-affinity RBD-targeting nanobody improves fusion partner’s potency against SARS-CoV-2고친화성 RBD 표적 나노바디는 SARS-CoV-2에 대한 융합 파트너의 효능을 향상시킵니다Research Article Published on 2021-03-032022-08-13 Journal: PLoS Pathogens [Category] Biochemistry, COVID-19, SARS, [키워드] ACE2 ACE2-RBD binding addition Affinity maturation antibodies antibody attachment bind binding affinity Characteristics competitive binding conserved Crystallographic studies Crystallographic study displaying distal domain Effect effective effective strategy epitope epitope distal Epitopes fusing fusion strategy generate high-affinity synthetic nanobody host cells host receptor hotspot identify immunological IMPROVE in vitro increase infect Infection interface kDa library screening llama-derived single-chain nanobodies nanobodies nanobody nanomolar affinity neutralization activity Neutralizing Neutralizing activity Neutralizing antibodies offer potency probe Protein provide pseudovirus RBD RBD binding RBD-targeting nanobodies RBD-targeting nanobody RBM RBM-antibodies RBM-binders Receptor-binding domain receptor-binding motif recognize recognizing Research S RBD SARS-CoV-2 SARS-COV-2 infection SARS-CoV-2 pseudovirus simple simplicity single-chain antibody speed spike Spike protein spike receptor-binding domain SR31 structure-based design sybody target the receptor-binding domain the SARS-CoV-2 therapeutic tool protein toolkit two modestly neutralizing sybodies [DOI] 10.1371/journal.ppat.1009328 PMC 바로가기 [Article Type] Research Article
Computational Selectivity Assessment of Protease Inhibitors against SARS-CoV-2SARS-CoV-2에 대한 프로테아제 억제제의 컴퓨터 선택성 평가Article Published on 2021-02-192022-09-10 Journal: International Journal of Molecular Sciences [Category] MERS, 치료제, [키워드] acute respiratory syndrome acute respiratory syndrome coronavirus acute respiratory syndrome coronavirus 2 assessment attrition binding caspase caspase-3 cathepsin chymase Compound conducted coronavirus eight factor Xa Health high risk inhibit inhibitors inhibitors of SARS-CoV-2 M pro molecular molecular docking molecular dynamics molecular target pandemic protease Proteases protocol reported researcher respiratory SARS SARS-CoV M SARS-CoV-2 screened selected selectivity severe acute respiratory syndrome Coronavirus structure-based design target targets thrombin Toxicity UCHL1 urgency Viral viral replication [DOI] 10.3390/ijms22042065 PMC 바로가기 [Article Type] Article
Stabilizing the closed SARS-CoV-2 spike trimerArticle Published on 2021-01-112022-10-04 Journal: Nature Communications [Category] 변종, [키워드] Critical cryo-EM structure Cryoelectron microscopy diagnostics domain expression heptad repeat Heterologous identify immunogenic increased expression intrinsic Mutation parental Point mutation pre-fusion prefusion prefusion conformation producing Protein Protein vaccines Proteins Region reveal S protein S trimer SARS-CoV-2 SARS-CoV-2 S protein SARS-CoV-2 spike trimer serological structure-based design Support trimer trimeric spike Vaccine design Vaccine development variant Viral membrane fusion Viral proteins [DOI] 10.1038/s41467-020-20321-x PMC 바로가기 [Article Type] Article