Structure-based identification of SARS-CoV-2 main protease inhibitors from anti-viral specific chemical libraries: an exhaustive computational screening approachOriginal Article Published on 2021-04-122022-10-30 Journal: Molecular diversity [Category] COVID-19, SARS, [키워드] Abstract acute respiratory syndrome Analysis Anti-viral anti-viral drug approach binding affinity binding free energy binding interaction candidate collected Compound compounds coronavirus coronavirus disease COVID-19 cut-off docking evaluated Health Hierarchical identify inhibitor Interaction M pro main protease Measures mechanisms MM-GBSA molecular molecular docking molecular dynamics molecular interaction Mortality outbreak performed profile protocol reduced reported SARS-CoV-2 SARS-CoV-2 main protease Simulation study stability suggested the SARS-CoV-2 trajectory Treatment viral replication Virtual screening virus [DOI] 10.1007/s11030-021-10214-6 PMC 바로가기 [Article Type] Original Article
Computational drug repurposing study elucidating simultaneous inhibition of entry and replication of novel corona virus by GrazoprevirArticle Published on 2021-03-312022-10-04 Journal: Scientific Reports [Category] 신약개발, [키워드] Analysis anti-viral drug approved Area Clinical studies clinical study complex Computational biophysics coronavirus disease COVID-19 COVID-19 pandemic demonstrated Drug discovery and development drug resistance Dynamics effective eukaryotic FDA Grazoprevir HCV hepatitis C host cell Hypothesis indicated interact Interaction Keeping Mechanics multiple pathway novel corona virus pathway Replication residue RNA-dependent RNA polymerase serine protease stability Structural analysis surface synergistic targets TMPRSS2 Treatment unlikely viral entry Viral proteins viral replication [DOI] 10.1038/s41598-021-86712-2 PMC 바로가기 [Article Type] Article
Inhibitory efficiency of potential drugs against SARS-CoV-2 by blocking human angiotensin converting enzyme-2: Virtual screening and molecular dynamics study인간 안지오텐신 전환 효소-2를 차단하여 SARS-CoV-2에 대한 잠재적 약물의 억제 효율: 가상 스크리닝 및 분자 역학 연구Article Published on 2021-03-012022-08-31 Journal: Microbial pathogenesis [Category] SARS, 신약개발, 치료제, [키워드] ACE-2 ACE-2 receptor Analysis angiotensin anti-bacterial anti-viral drug Anti-viral drugs best bind binding affinity binding site block blocking Cefpiramide comprehensive analysis COVID-19 CPM drug effective Efficiency enzyme gyration highest binding affinity human Angiotensin-converting enzyme molecular molecular docking molecular dynamics Molecular dynamics simulation parameter radius of gyration receptor RMSD RMSF SARS-CoV-2 SARS-CoV-2 spike protein screened selected solvent Spike protein surface area Till Vaccine virus [DOI] 10.1016/j.micpath.2021.104762 PMC 바로가기 [Article Type] Article
In silico evaluation of the compounds of the ayurvedic drug, AYUSH-64, for the action against the SARS-CoV-2 main proteaseOriginal Research Article (Experimental) Published on 2021-02-252022-10-30 Journal: Journal of Ayurveda and Integrative Medicine [Category] COVID-19, [키워드] 2019-nCoV 6LU7 Abstract Analysis Anti-inflammatory anti-viral drug approved AutoDock AYUSH-64 binding energy Clinical studies Clinical use complex Compound conducted Corona Council COVID-19 Cys145 disease docked drug drug target Dynamics simulations enzyme Epidemic evaluate exhibit health emergency highest HIS164 identify Image in silico India ingredient Interaction Ligand M pro main protease management material molecular molecular docking molecular dynamics Molecular dynamics simulation objective pandemic PDB performed positive potential treatment option protease Public residues respiratory Result SARS-CoV-2 screened selected stability the disease the SARS-CoV-2 Vaccine were used [DOI] 10.1016/j.jaim.2021.02.004 PMC 바로가기 [Article Type] Original Research Article (Experimental)
The Immunopathology of COVID-19 and the Cannabis ParadigmImmunology Published on 2021-02-122022-11-01 Journal: Frontiers in Immunology [Category] COVID-19, MERS, [키워드] Anti-inflammatory anti-inflammatory function anti-inflammatory therapies anti-viral drug Betacoronavirus biological function cannabinoid receptors cannabinoids cannabis caused clinical trial Compound cough COVID-19 COVID-19 symptom Critical Cytokine release syndrome Cytokine storm develop Dyspnea event fatality Fever help humans hyperinflammation hypoxia immunology Inflammation Inflammatory Interaction Lower respiratory tract lung involvement Mild mild symptoms Mortality MOST Most patient not reduce outcome paradigm Pneumonia Prevent progression required Respiratory failure Respiratory Support RNA SARS-CoV2 severe COVID-19 disease severe disease severe symptom target therapeutic potential unique worldwide pandemic Wuhan, China [DOI] 10.3389/fimmu.2021.631233 PMC 바로가기 [Article Type] Immunology
A computational study to disclose potential drugs and vaccine ensemble for COVID-19 conundrumResearch article Published on 2021-02-012022-10-05 Journal: The British journal of oral & maxillofacial surger [Category] 신약개발, [키워드] allele Amino acid analyzed Anti-viral anti-viral drug antigenic average binding binding free energy cellular immune responses characterized complexes Coverage COVID-1 COVID-19 COVID-19 pandemic Critical determinant drug drugs epitope event high affinity highly antigenic humoral immunogenic In vitro studies in vivo Infection interactions Ligand Multi-epitope vaccine non-allergic non-toxic nucleocapsid nucleocapsid (N) protein pandemic virus peptide-based vaccine Perspective physicochemical property prevalent Protein receptor receptors responsible robust SARS-CoV-2 stability supported T cell therapy for COVID-19 Vaccine Vaccine design Vaccines Virtual screening virulent virus virus production β-sheet [DOI] 10.1016/j.molliq.2020.114734 [Article Type] Research article
Can Zn Be a Critical Element in COVID-19 Treatment?Zn이 COVID-19 치료에서 중요한 요소가 될 수 있습니까?Review Published on 2021-02-012022-09-11 Journal: Biological trace element research [Category] 치료제, [키워드] adaptive addition anti-viral drug Anti-viral drugs Anti-viral treatment Antibiotics Azithromycin Can caused Chloroquine complement Course COVID-19 COVID-19 pandemic COVID-19 treatment doxycycline drugs effective Effectiveness element ENhance Evidence Immunity infected cell innate and adaptive immunity investigator investigators Ionophore Ivermectin Lopinavir Lopinavir/ritonavir parasite Perspective Pneumocytes Remdesivir ribavirin Ritonavir RNA RNA dependent RNA polymerase SARS-CoV-2 SARS-CoV-2 replication suggested Treatment treatment of COVID-19 Viral viral infection Zinc zinc transporter [DOI] 10.1007/s12011-020-02194-9 PMC 바로가기 [Article Type] Review
A Review on Plant Bioactive Compounds and Their Modes of Action Against Coronavirus InfectionPharmacology Published on 2021-01-112022-10-31 Journal: Frontiers in Pharmacology [Category] COVID-19, [키워드] 3CL pro Action affected Against Anti-viral anti-viral drug Antiviral treatment Chinese clinician combating Compound compounds coronavirus disease Coronavirus infection COVID-19 criteria cysteine protease database demonstrated described drug help Herb host immunity Houttuynia cordata identify in silico in vitro in vivo include mechanism medication medicinal plant Medicine mode MOST natural products outbreak Papain-like protease pathway penetration plant Protein protein synthesis Region researcher review Sambucus SARS SARS-CoV-2 screened selected Symptoms therapeutic drug Traditional traditional Chinese medicine (TCM) treat Treatment vaccine candidate viral illnesses viral infection Viral RNA virus [DOI] 10.3389/fphar.2020.589044 PMC 바로가기 [Article Type] Pharmacology
Evaluation of acridinedione analogs as potential SARS-CoV-2 main protease inhibitors and their comparison with repurposed anti-viral drugsResearch article Published on 2021-01-012022-10-05 Journal: Computers in biology and medicine [Category] SARS, 신약개발, [키워드] Analysis anti-viral drug Antiviral antiviral drug binding binding energy binding pocket comparable conformational COVID-19 exhibited indicated infected individuals inhibit inhibitor inhibitors of SARS-CoV-2 Interaction involved long term main protease MD simulation MM-PBSA MPro performed polypeptide progression protease required residue Result saquinavir SARS-CoV-2 SARS-CoV-2 main protease screened seated selected target the SARS-CoV-2 Transcription viral genome replication [DOI] 10.1016/j.compbiomed.2020.104117 [Article Type] Research article
Protease targeted COVID-19 drug discovery and its challenges: Insight into viral main protease (Mpro) and papain-like protease (PLpro) inhibitorsResearch article Published on 2021-01-012022-10-05 Journal: Bioorganic & Medicinal Chemistry [Category] SARS, 신약개발, [키워드] acute respiratory syndrome Anti-viral anti-viral drug caused Combination Compound coronavirus COVID-19 disease drug candidate Drug discovery effective effort enzyme inhibitor insight low molecular weight mental health MPro Non-covalent inhibitor Papain-like protease parameter pharmacokinetic physical PLPro protease Protease activity Protease inhibitor protease inhibitors provide reported SARS-CoV-2 selective Structure-activity relationship (SAR) target unavailability viral replication [DOI] 10.1016/j.bmc.2020.115860 [Article Type] Research article