Anticoagulants as Potential SARS-CoV-2 Mpro Inhibitors for COVID-19 Patients: In Vitro, Molecular Docking, Molecular Dynamics, DFT, and SAR StudiesArticle Published on 2022-10-132022-11-15 Journal: International Journal of Molecular Sciences [Category] COVID19(2023년), SARS, 치료제, [키워드] addition Anticoagulant Anticoagulants carried Compound compounds conducted COVID-19 cytotoxicity demonstrated drug Dynamics eligible enzyme highest highest binding affinity Idraparinux in silico in silico approaches in vitro inhibitory inhibitory activity inhibitory concentration intrinsic investigated M pro molecular molecular docking MPro MTT performed Potential protease reference standard SAR SARS-CoV-2 SARS-CoV-2 Mpro screened sodium the SARS-CoV-2 thermodynamic [DOI] 10.3390/ijms232012235 PMC 바로가기
Arsenal of nanobodies shows broad-spectrum neutralization against SARS-CoV-2 variants of concern in vitro and in vivo in hamster modelsArticle Published on 2022-09-092022-11-15 Journal: Communications Biology [Category] SARS, 변종, 진단, 치료기술, [키워드] anti-RBD anti-S2 anti-SARS-CoV-2 antibody fragment arsenal candidate characterized conserved cross-reactivity demonstrated detectable Efficacy epitope feasibility IgG in vitro in vivo intrinsic mAb magnitude nanobodies nanobody neutralization offer provide reducing SARS-CoV-2 SARS-COV-2 infection SARS-CoV-2 variant SARS-CoV-2 variants shown specificity spike glycoprotein therapeutic thermodynamic viral burden [DOI] 10.1038/s42003-022-03866-z PMC 바로가기
Integrated bioinformatics-cheminformatics approach toward locating pseudo-potential antiviral marine alkaloids against SARS-CoV-2-MproSARS-CoV-2-Mpro에 대한 유사 잠재적 항바이러스 해양 알칼로이드를 찾기 위한 통합 생물정보학-화학정보학 접근Article Published on 2022-09-012022-09-11 Journal: Proteins [Category] COVID19(2023년), SARS, 변종, 신약개발, 치료제, [키워드] acute respiratory syndrome acute respiratory syndrome coronavirus acute respiratory syndrome coronavirus-2 added Alpha analyzed Antiviral antiviral marine alkaloids approach ATB AutoDock B.1.1.529 B.1.1.7 B.1.351 B.1.617.2 Beta binding energy candidate carried complex complexes contagious Coronavirus-2 darunavir docking docking study drug drug-likeness drug-likeness profiles prediction Entropy enzyme exhibit free energy H-bond highest Initially investigated Ligand literature review Lopinavir lowest MD simulation MM/PBSA molecular molecular docking molecular docking simulation molecular dynamics Molecular mechanics Molecular Orbital morbidity morbidity and mortality MPro omicron pharmacokinetics pharmacological physicochemical predicted profile profiles protease Protein Protein Data Bank retrieved RMSD RMSF SARS-CoV-2 SARS-COV-2 infection SARS-CoV-2 main protease selected Severe acute respiratory syndrome severe acute respiratory syndrome Coronavirus severe acute respiratory syndrome coronavirus-2-Mpro. surface area thermodynamic Topology Toxicity variants Virtual screening were assessed were recorded [DOI] 10.1002/prot.26341 PMC 바로가기 [Article Type] Article
Mechanistic insights into global suppressors of protein folding defectsArticle Published on 2022-08-292022-11-16 Journal: PLoS Genetics [Category] SARS, 변종, 유전자 메커니즘, [키워드] accelerate aggregation amino acid substitution bacterial toxin caused characterized Combination crystal structure driver Effects ENhance Evolution examined facilitate functional protein in vitro in vivo inactive increase in Isolation loss-of-function loss-of-function mutations mechanism molecular interaction MOST mutants Mutation Neutral observé parameter Phenotypes promote Protein responsible shown stability suppressor suppressor mutation the SARS-CoV-2 thermodynamic while wildtype [DOI] 10.1371/journal.pgen.1010334 PMC 바로가기
A Multistage In Silico Study of Natural Potential Inhibitors Targeting SARS-CoV-2 Main ProteaseSARS-CoV-2 주요 프로테아제를 표적으로 하는 천연 잠재적 억제제에 대한 다단계 인실리코 연구Article Published on 2022-07-292022-09-11 Journal: International Journal of Molecular Sciences [Category] COVID19(2023년), SARS, 치료제, [키워드] ADMET battle binding binding mode Characteristics choice co-crystallized Compound compounds conducted COVID-19 determine determined by DFT docking exhibited FIVE in silico in vitro in vivo inhibitor Ligand M pro main protease MD simulations metabolite metabolites molecular molecular docking molecular dynamics natural natural antiviral PDB PDB ID performed pharmacophoric positive Potential protease SARS-CoV-2 SARS-CoV-2 main protease selected similarity simulation studies Simulation study structural similarity Structure targeting the SARS-CoV-2 thermodynamic Toxicity was determined [DOI] 10.3390/ijms23158407 PMC 바로가기 [Article Type] Article
A ricin-based peptide BRIP from Hordeum vulgare inhibits M pro of SARS-CoV-2Hordeum vulgare의 리신 기반 펩타이드 BRIP는 SARS-CoV-2의 M pro를 억제합니다Article Published on 2022-07-272022-09-11 Journal: Scientific Reports [Category] COVID19(2023년), SARS, 변종, 치료제, [키워드] barley binding binding free energy binding site caused complex component components contributed COVID-19 cytotoxicity domains electrostatic free energy Hordeum identify in vitro inhibit inhibitor inhibitors inhibitory Interaction investigated M pro MD simulations molecular molecular docking molecular dynamics pandemic parameter peptide peptides Research ricin SARS-CoV-2 SARS-CoV-2 main protease stability suggested therapeutic potential thermodynamic Trajectories trajectory Van Van der Waals virus [DOI] 10.1038/s41598-022-15977-y PMC 바로가기 [Article Type] Article
A paper-based assay for the colorimetric detection of SARS-CoV-2 variants at single-nucleotide resolution Research Published on 2022-07-142022-10-05 Journal: Nature biomedical engineering [Category] COVID19(2023년), SARS, 변종, 진단, 치료기술, [키워드] acute respiratory syndrome amplify Beta changes in cleavage colorimetric detection Concordance coronavirus diagnostic Evolution facilitate Gamma Mutation nucleic acid polymerase chain Quantitative Reactions RNA sequencing SARS-CoV-2 SARS-CoV-2 variant SARS-CoV-2 variants single-nucleotide Surveillance the SARS-CoV-2 thermodynamic throat swab urea variant Viral RNA virus [DOI] 10.1038/s41551-022-00907-0 [Article Type] Research
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
Environmentally azithromycin pharmaceutical wastewater management and synergetic biocompatible approaches of loaded azithromycin@hematite nanoparticles환경적으로 아지스로마이신 제약 폐수 관리 및 로딩된 아지트로마이신@적철석 나노입자의 상승적 생체 적합성 접근법Article Published on 2022-06-292022-09-11 Journal: Scientific Reports [Category] COVID19(2023년), SARS, 진단, 치료제, [키워드] activity Adsorption adsorption capacity Antibacterial antibacterial activity antibiotic anticancer Antiviral antiviral activities antiviral activity approach Azithromycin Bacteria biosynthesized Cancer cell line Concentration condition conducted contaminant Contamination COVID-19 virus cytotoxicity described dose Echinacea experiments gram Gram-negative bacteria Hematite HepG2 investigated isothermal kinetic Kinetics Langmuir model management manifested parameter pharmaceutical platform R 2 removal reported SARS-CoV-2 strain synergistic synergistic effect therapeutic therapeutic index thermodynamic Treatment virus [DOI] 10.1038/s41598-022-14997-y PMC 바로가기 [Article Type] Article
Cuspareine as alkaloid against COVID-19 designed with ionic liquids: DFT and docking molecular approaches이온성 액체로 설계된 COVID-19에 대한 알칼로이드로서의 쿠스파레인: DFT 및 도킹 분자 접근법Article Published on 2022-06-012022-09-11 Journal: Journal of photochemistry and photobiology. B, Bio [Category] 치료제, [키워드] addition alkaloid Antiviral antiviral agent approach binding energy calculated can be used cation COVID-19 Cuspareine density Density functional theory docking Docking molecular functional highest Interaction introduced investigated involved Ionic liquids molecular molecular docking molecular docking studies Molecular docking study parameters protease reactivity residue Result solubility thermodynamic Treatment treatment of COVID-19 was performed water [DOI] 10.1016/j.jphotobiol.2022.112447 PMC 바로가기 [Article Type] Article