Identification of doxorubicin as a potential therapeutic against SARS-CoV-2 (COVID-19) protease: a molecular docking and dynamics simulation studiesArticle Published on 2022-10-012022-11-16 Journal: Journal of biomolecular structure & dynamics [Category] COVID19(2023년), SARS, 신약개발, [키워드] 6LU7 amino acid residue Analysis analyzed Antibiotics Antiviral antiviral drugs AutoDock binding energy caused complex complexes conducted COVID-19 COVID-19 disease COVID-19 pandemic docking Doxorubicin drug drug target host cell identification in silico in viral inhibit Interaction lowest MDs molecular docking Molecular dynamics simulation Prevent protease Protease inhibitor remained Replication residue RMSD RMSF SARS-CoV-2 Scientific community Simulation study stability suggested therapeutic virus [DOI] 10.1080/07391102.2021.1905551 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
In Silico Evaluation of Sesquiterpenes and Benzoxazinoids Phytotoxins against Mpro, RNA Replicase and Spike Protein of SARS-CoV-2 by Molecular Dynamics. Inspired by NatureArticle Published on 2022-08-292022-11-15 Journal: Toxins [Category] SARS, 치료제, [키워드] active against added addition Analysis antiviral activities benzoxazinoid calculated candidate complex complexes Compound COVID-19 derivative derivatives described docking docking score Dynamics ENhance evaluated fluctuation generate Hydrogen bond in silico interactions kinetic M pro molecular molecular docking molecular dynamics MPro Nature Phytotoxin protease Protein protein-ligand replicase RMSD RNA SARS-CoV-2 selected Sesquiterpene shown spike spike glycoprotein Spike protein stability tested the spike protein virus were assessed [DOI] 10.3390/toxins14090599 PMC 바로가기
Repurposing of anti-lung cancer drugs as multi-target inhibitors of SARS-CoV-2 proteins: An insight from molecular docking and MD-simulation studySARS-CoV-2 단백질의 다중 표적 억제제로서 항폐암 약물의 용도 변경: 분자 도킹 및 MD 시뮬레이션 연구로부터의 통찰력Article Published on 2022-08-012022-09-11 Journal: Microbial pathogenesis [Category] COVID19(2023년), SARS, 신약개발, [키워드] Analysis binding affinity binding energy Cancer Capmatinib conformational change COVID-19 drug Dynamics evaluate Glycoproteins highest binding affinity inhibitors of SARS-CoV-2 molecular docking molecular docking studies Molecular docking study molecular dynamics Molecular dynamics simulation MPro pharmacokinetic PLPro Protein repurposing Research RMSD RMSF SARS-CoV-2 selected spike spike glycoprotein spike glycoproteins Spike protein therapeutic therapeutic agent [DOI] 10.1016/j.micpath.2022.105615 PMC 바로가기 [Article Type] Article
Computational investigation of drug bank compounds against 3C-like protease (3CL pro) of SARS-CoV-2 using deep learning and molecular dynamics simulation딥 러닝 및 분자 역학 시뮬레이션을 사용한 SARS-CoV-2의 3C 유사 프로테아제(3CL pro)에 대한 약물 은행 화합물의 전산 조사Article Published on 2022-08-012022-09-11 Journal: Molecular diversity [Category] SARS, 신약개발, 치료제, [키워드] 3CL pro 3CLpro acid binding binding affinity blocking checked Chymotrypsin-like protease Compound condition COVID-19 COVID-19 pandemic database deep deep learning develop drug Drug Bank Drug bank database Drug repurposing Efficacy enzyme evaluate Final FIVE initial initial stage Methylphosphonic acid molecular docking molecular dynamics Molecular dynamics simulation parameter protease Regression model responsible RMSD RMSF SARS-CoV-2 SARS-CoV-2 virus screened tested the SARS-CoV-2 virus urea [DOI] 10.1007/s11030-021-10330-3 PMC 바로가기 [Article Type] Article
(+)-Usnic acid and its salts, inhibitors of SARS-CoV-2, identified by using in silico methods and in vitro assay(+)-Usnic acid 및 그 염, SARS-CoV-2 억제제, in silico 방법 및 시험관 내 분석을 사용하여 확인Article Published on 2022-07-302022-09-11 Journal: Scientific Reports [Category] COVID19(2023년), SARS, 변종, 신약개발, 치료제, [키워드] anti-SARS-CoV-2 Antiviral Beta variant beta variants calculated caused compounds continuum COVID-19 COVID-19 treatment database Efficacy immunofluorescence In silico method in vitro in vivo inhibitors inhibitors of SARS-CoV-2 investigated molecular molecular dynamics monoclonal antibodies Mpro protein pandemic positive control Protein target protein-ligand interaction Remdesivir required RMSD SARS-CoV-2 SARS-CoV-2 protein SARS-CoV-2 variants selectivity index severe acute respiratory coronavirus Severe acute respiratory coronavirus-2 sodium surface area targets Treatment treatment for COVID-19 usnic acid Virtual screening was performed was selected [DOI] 10.1038/s41598-022-17506-3 PMC 바로가기 [Article Type] Article
In Silico Studies on Zinc Oxide Based Nanostructured Oil Carriers with Seed Extracts of Nigella sativa and Pimpinella anisum as Potential Inhibitors of 3CL Protease of SARS-CoV-2SARS-CoV-2의 3CL 프로테아제의 잠재적 억제제로서 Nigella sativa 및 Pimpinella anisum의 종자 추출물을 포함하는 산화아연 기반 나노구조 오일 운반체에 대한 실리코 연구Article Published on 2022-07-042022-09-11 Journal: Molecules [Category] COVID19(2023년), SARS, 변종, [키워드] 3CL 3CLpro acute respiratory syndrome acute respiratory syndrome coronavirus acute respiratory syndrome coronavirus 2 addition applicability candidate carrier characterized clinical trials Compound compounds conformational change coronavirus coronavirus disease Coronavirus disease 2019 COVID-19 docking explained Extract Health histogram imperative inhibitor investigated Ligand ligands MD simulation mixture molecular molecular docking molecular docking studies molecular dynamic simulation molecular dynamics Molecular dynamics simulation MPro nanostructure Nigella Nigella Sativa Oil oleuropein Oxide pandemic Pimpenella anisum Potential protease Protein Research RMSD RMSF SARS-CoV-2 SARS-CoV-2 main protease seed selected stability structural proteins the SARS-CoV-2 trajectory Vaccines variant Zinc zinc oxide zinc oxide nanoparticles [DOI] 10.3390/molecules27134301 PMC 바로가기 [Article Type] Article
Receptor binding domain of SARS-CoV-2 from Wuhan strain to Omicron B.1.1.529 attributes increased affinity to variable structures of human ACE2우한 균주에서 Omicron B.1.1.529까지의 SARS-CoV-2 수용체 결합 도메인은 인간 ACE2의 가변 구조에 대한 증가된 친화성을 특성으로 합니다.Article Published on 2022-07-012022-09-11 Journal: Journal of infection and public health [Category] COVID19(2023년), MERS, SARS, 변종, 진단, 치료기술, [키워드] ACE2 ACE2 receptor ACE2 receptors ACE2 variant ACE2 variants ACE2-RBD affinity analysed Analysis angiotensin Angiotensin-converting enzyme attribute B.1.1.529 binding binding domain binding efficiency binding energy Care caused changes in coding region complexes contributing to COVID-19 detect determine docking dynamic Dynamic simulation enzyme Genetic variant genetic variants global pandemic help highlight homology model Homology models Human human ACE2 human host Infectious disease Interaction isolates lead management molecular molecular dynamics nucleotide omicron pathogenic polymorphism Protein docking RBD RBD complex RBDs receptor Receptor binding domain Repository retrieved risk RMSD RMSF Safe SARS-CoV-2 SARS-CoV-2 genome SARS-CoV-2 genomes SARS-COV-2 infection SARS-CoV-2 strain SARS-CoV-2 virus SARS‐CoV‐2 selected severity single nucleotide stability Structural variant structural variants Structure the RBD Total variant Variation was performed wildtype Wuhan Wuhan strain [DOI] 10.1016/j.jiph.2022.06.004 PMC 바로가기 [Article Type] Article
Immunoinformatic paradigm predicts macrophage and T-cells epitope responses against globally conserved spike fragments of SARS CoV-2 for universal vaccination면역 정보 패러다임은 보편적 백신 접종을 위해 SARS CoV-2의 전 세계적으로 보존된 스파이크 단편에 대한 대식세포 및 T 세포 에피토프 반응을 예측합니다Article Published on 2022-07-012022-09-11 Journal: International immunopharmacology [Category] COVID19(2023년), SARS, 변종, [키워드] allele antigenicity bioinformatics CD4+ CD4+ cells conserved country COVID-19 COVID-19 case COVID-19 cases D614G Delta develop Effect epitope Epitopes examined facilitated glycosylation H-bonding help highest HLA-DRB5 IC50 IEDB immunogenicity In silico mutation and antigenicity in some in-silico Inconclusive increase interactions introduced Macrophage MHC class MHC class and CD4+ cells MHC class II MHC-II mutant Mutation omicron predict Proteases reactivity receptors representation response responses against RMSD RMSD plot SARS CoV SARS CoV-2 SARS CoV-2 spike protein SARS-CoV-2 SARS-CoV-2 spike screened Screening sequence Spike protein stability SVMTriP T-cell Universal universal vaccination vaccination Vaccination strategy Vaccine variants Variation VaxiJen V2.0 [DOI] 10.1016/j.intimp.2022.108847 PMC 바로가기 [Article Type] Article
Structure-based virtual screening, in silico docking, ADME properties prediction and molecular dynamics studies for the identification of potential inhibitors against SARS-CoV-2 M proSARS-CoV-2 M pro에 대한 잠재적 억제제 식별을 위한 구조 기반 가상 스크리닝, 인실리코 도킹, ADME 특성 예측 및 분자 역학 연구Article Published on 2022-06-012022-09-11 Journal: Molecular diversity [Category] COVID19(2023년), SARS, 치료제, [키워드] ADME affected Amino acid amino acid residue Asinex library ASN binding CADD carried caused complex Compound compounds computer Computer aided drug design conformational contagious COVID-19 COVID-19 patients docked docking drug drug candidate drug design druggability enzyme evaluated GLU Health Organization hydrogen Hydrogen bond hydrogen bond interactions identify in silico include Infection inhibitor interactions knocking down Ligand M pro maturation molecular molecular dynamics Molecular dynamics simulation Mortality Mpro protein Mutation optimization pandemic participated pharmacological PHE Protein protein-ligand protein-ligand interaction protein-ligand interactions Replication responsible RMSD RMSF SARS-CoV-2 SARS-CoV-2 genome SARS-CoV-2 Mpro SARS-CoV-2 Mpro protein Schrodinger software stability strain therapeutic option these compound these compounds TRP Virtual screening virulent was used World Health Organization [DOI] 10.1007/s11030-021-10298-0 PMC 바로가기 [Article Type] Article