Exploring the anti-SARS-CoV-2 main protease potential of FDA approved marine drugs using integrated machine learning templates as predictive toolsArticle Published on 2022-11-012022-11-15 Journal: International journal of biological macromolecules [Category] SARS, 신약개발, 치료제, [키워드] activity Activity atlas model Activity cliff Algorithm anti-SARS-CoV-2 approved Atla Biological camostat Compound COVID-19 COVID-19 pandemic Cresset data set docked drug drugs effective FDA field Field template FIVE flare group Holichondrin B inactive macromolecules Marine drugs. nafamostat outbreak Predictive protease Protein remained Repurposed drug responsible Safe SARS-CoV-2 Structure structures [DOI] 10.1016/j.ijbiomac.2022.09.086 PMC 바로가기
Pharmacophore screening to identify natural origin compounds to target RNA-dependent RNA polymerase (RdRp) of SARS-CoV2Article Published on 2022-10-012022-11-15 Journal: Molecular diversity [Category] COVID19(2023년), SARS, 치료제, [키워드] 3CLpro Antiviral Antiviral compound binding binding affinity binding energy calculated catalytic Characteristics complex Compound Corona COVID-19 COVID19 database determine docked docking drug examined explicit solvent group HCQ Hydroxychloroquine identify inhibitor initial Interaction investigated medium molecular pharmacophore Pharmacophore screening physiological Poisson produced protease Protein RdRP RdRp protein residue RNA-dependent RNA polymerase SARS-CoV2 SARS-CoV2 inhibitor. screened Spike protein therapeutic therapy trajectory treat treated [DOI] 10.1007/s11030-021-10358-5 PMC 바로가기
Antiviral COVID-19 protein and molecular docking: In silico characterization of various antiviral compounds extracted from Arisaema jacquemontii BlumeArticle Published on 2022-09-232022-11-15 Journal: Frontiers in Public Health [Category] 치료제, [키워드] 6LU7 A. jacquemontii Blume affinity Analysis Anti-COVID protein antimalarial antioxidant Antiviral antiviral activities Antiviral compound Araceae Arisaema binding binding affinity binding energy Cobra Cobra lily Compound compounds COVID-19 COVID-19 therapeutics Diseases docked docking effective evaluated FIVE Gas Chromatography-Mass Spectrometry GC-MS highest in silico Interaction interactions molecular phytochemical. protease Protein SARS virus selected shown these compound treat viral infections [DOI] 10.3389/fpubh.2022.964741 PMC 바로가기
New Chemicals Suppressing SARS-CoV-2 Replication in Cell CultureArticle Published on 2022-09-052022-11-15 Journal: Molecules [Category] SARS, 치료제, [키워드] antiviral drug binding calculated candidate Cell Cell culture Chemical Compound coronavirus cytotoxicity database derivatives develop docked docking EC50 value experiment experiments inhibit SARS-CoV-2 inhibitor inhibitors Ligand main protease molecular MPro New protease protein-ligand quantum chemistry. Replication SARS-CoV-2 SARS-CoV-2 replication selected Selection Seven solvent state suppressed Suppressing the SARS-CoV-2 university Vero E6 [DOI] 10.3390/molecules27175732 PMC 바로가기
Repurposing drugs and identification of inhibitors of integral proteins (spike protein and main protease) of SARS-CoV-2SARS-CoV-2의 필수 단백질(스파이크 단백질 및 주요 프로테아제) 억제제의 용도 변경 및 식별Article Published on 2022-09-012022-09-11 Journal: Journal of biomolecular structure & dynamics [Category] SARS, 신약개발, [키워드] analysis binding energy Cefoperazone Clinical use Compound Coronavirus infection COVID-19 docked domain drug effort EGCG Emergency exhibited FIVE glycoprotein GRN HCQ Hydroxychloroquine identify Infection inhibitor inhibitors inhibitors of SARS-CoV-2 Inhibitory effects Lopinavir LPV M pro main protease enzyme MDs molecular molecular docking molecular dynamic simulations MPro nelfinavir outbreak predicted protease Protein Public public health emergency RBD RDV Receptor-binding domain recorded Remdesivir repurposing SARS-CoV SARS-CoV-2 SARS-CoV-2 spike protein screened spike (S) glycoprotein. Spike protein were used WHO World Health Organisation Zafirlukast [DOI] 10.1080/07391102.2021.1886993 PMC 바로가기 [Article Type] Article
Bioactive potentiality of secondary metabolites from endophytic bacteria against SARS-COV-2: An in-silico approachSARS-COV-2에 대한 내생 세균의 2차 대사 산물의 생리 활성 가능성: In-silico 접근Article Published on 2022-08-042022-09-11 Journal: PLoS ONE [Category] SARS, 치료기술, 치료제, [키워드] 3CLpro accelerate accession number aligned ammonia analyses Analysis analyzed antioxidant approach associations Bacillus Bacteria Bacterial biochemically chymotrypsin Chymotrypsin-like protease collected Compound computational tool coronavirus Culture docked docking scores drug-likeness effective enzyme flask culture flavonoid GenBank identify in silico analysis in-silico inhibitor Interaction isolate Lopinavir metabolite metabolites Micrococcus morphologically nine NMR nucleotide nucleotide sequence outcome performed phytohormone plant profiles protease protein-protein network protein-protein networks protocol Pseudomonas species rDNA reported Research Sanger sequencing Secondary Metabolite sequence similarity Staphylococcus structures submission target protein target proteins tested these compounds was performed were assessed [DOI] 10.1371/journal.pone.0269962 PMC 바로가기 [Article Type] Article
Repurposing the antibacterial drugs for inhibition of SARS-CoV2-PLpro using molecular docking, MD simulation and binding energy calculation분자 도킹, MD 시뮬레이션 및 결합 에너지 계산을 사용하여 SARS-COV2-PLPRO의 억제를위한 항균제를 재사용Article Published on 2022-08-012022-08-31 Journal: Molecular diversity [Category] SARS, 신약개발, [키워드] acetic acid Amino acid amino acids Antibacterial Antibacterial compounds aromatic rings benzofuran best binding energy cleavage collected complex Compound conserved docked downregulating downregulation drug effective effective inhibitor feature filtered function GRL0617 Host hydrophobic hydrophobic interaction immune system indol inhibitor Interaction interferon interferon-stimulated gene IRF3 ISG15 key amino acid key amino acids MD simulation molecular molecular docking molecular dynamics Molecular dynamics simulation non-structural protein novel corona virus Papain Papain-like protease Papain-like protease (PLpro) PLPro produced promoted protease Protein protein-ligand Proteins removal Replication reported repurposing SARS-CoV SARS-CoV-2 SARS-CoV-2 novel corona virus. SARS-CoV2 similarity stability type I interferon Viral viral growth Zinc ZINC database [DOI] 10.1007/s11030-021-10325-0 PMC 바로가기 [Article Type] Article
In silico study indicates antimalarials as direct inhibitors of SARS-CoV-2-RNA dependent RNA polymeraseIn silico 연구는 항말라리아제가 SARS-CoV-2-RNA 의존성 RNA 중합효소의 직접적인 억제제임을 나타냅니다.Article Published on 2022-08-012022-09-11 Journal: Journal of biomolecular structure & dynamics [Category] SARS, 치료제, [키워드] active site active sites acute respiratory syndrome coronavirus Amino acid amino acid residue amino acid residues amodiaquine antimalarial Antimalarials Antiviral ATP binding caused Chloroquine co-crystallized Compound conserved coronavirus coronavirus 2 coronavirus disease Coronavirus disease 2019 COVID-19 crystal structure docked docking results global pandemic Hydroxychloroquine in silico in silico inhibition. indicate inhibitor interactions involved MD simulation molecular pandemic PDB PDB ID performed Poliovirus RdRP RdRps Remdesivir Replication researcher residue residues respiratory RNA RNA dependent RNA polymerase RNA polymerase RNA-dependent RNA polymerase SARS-CoV-2 SARS-CoV-2-RNA dependent RNA polymerase screened Severe acute respiratory syndrome severe acute respiratory syndrome Coronavirus severe acute respiratory syndrome coronavirus 2 Simulation study Structure suggested Superimposition Transcription Treatment was used [DOI] 10.1080/07391102.2021.1871956 PMC 바로가기 [Article Type] Article
Phytochemical Discrimination, Biological Activity and Molecular Docking of Water-Soluble Inhibitors from Saussurea costus Herb against Main Protease of SARS-CoV-2SARS-CoV-2의 주요 프로테아제에 대한 Saussurea costus Herb의 수용성 억제제의 식물화학적 판별, 생물학적 활성 및 분자 도킹Article Published on 2022-08-012022-09-11 Journal: Molecules [Category] SARS, 변종, [키워드] activity andrographolide ATCC Bacterial binding affinity Bioavailability Biological biological activity carbohydrate carbohydrates carboxylic acid catalytic dyad Cell cell entry Compound coronavirus coronavirus SARS-CoV-2 costus COVID-19 Cys145 D614G variant Delta discrimination docked Escherichia coli event Fatty acid fatty acids FIVE followed by Gamma gas chromatography Gas Chromatography-Mass Spectrometry GC-MS GC-MS profiling Herb His41 HSV-1 virus inhibit inhibitor inhibitory effect investigated M pro main protease mass spectrometry medical system molecular docking molecular docking. phytochemical preference prevalent protease Protein pseudovirus ranged residue room temperature SARS-CoV-2 SARS-CoV-2 entry Saussurea Saussurea costus Siddha spike Spike proteins Staphylococcus aureus Sterol Strains tannin tannins temperature these compounds variant virucidal virus VoC water [DOI] 10.3390/molecules27154908 PMC 바로가기 [Article Type] Article
Urtica dioica Agglutinin: A plant protein candidate for inhibition of SARS-COV-2 receptor-binding domain for control of Covid19 InfectionUrtica dioica Agglutinin: Covid19 감염 통제를 위한 SARS-COV-2 수용체 결합 도메인 억제를 위한 식물성 단백질 후보Article Published on 2022-07-282022-09-11 Journal: PLoS ONE [Category] COVID19(2023년), MERS, SARS, 유전자 메커니즘, 진단, [키워드] ACE2 addition angiotensin Angiotensin-converting enzyme angiotensin-converting enzyme-2 Antiviral effect average bind binding binding affinity binding energy binding free energy binding site calculated Cell complex convalescent serum coronavirus docked docking docking result docking results domain Donor donors dynamic effective effective drug effective drugs ELISA ELISA assay enzyme exhibited free energy Gromacs host cell human cells IgG Infection inhibit inhibitory activity Interaction limitation MD simulation mechanism Medicine Medicines MTT Mutation peptide Prevent Previous studies Protein RBD RBD binding RBD complex RBD protein Receptor-binding domain Result S-protein Safe SARS-CoV SARS-CoV-2 Simulation spike Spike protein spike protein of SARS-CoV-2 stability the cell the RBD Toxicity Urtica Vaccine virus was performed was used [DOI] 10.1371/journal.pone.0268156 PMC 바로가기 [Article Type] Article