Inspection on the Mechanism of SARS-CoV-2 Inhibition by Penciclovir: A Molecular Dynamic StudyArticle Published on 2022-12-262023-07-11 Journal: Molecules [Category] COVID19(2023년), [키워드] drug Gromacs19 molecular dynamic simulations Nsp12 Nucleotide analog. Penciclovir RNA SARS-CoV-2 [DOI] 10.3390/molecules28010191 PMC 바로가기
Modeling studies on the role of vitamins B1 (thiamin), B3 (nicotinamide), B6 (pyridoxamine), and caffeine as potential leads for the drug design against COVID-19Article Published on 2022-11-072022-11-15 Journal: Journal of molecular modeling [Category] SARS, 신약개발, 치료제, [키워드] ACE-2 adopted Antiviral antiviral activity applied approach binding pocket binding site caffeine Cell Characteristics chemical property Compound COVID-19 COVID-19 pandemic docking domain dosage drug design effective evaluate function impair Interaction Invasion lack mechanism modeling molecular molecular dynamic simulations Neutral nicotinamide potential mechanism Protein pyridoxamine Safe SARS-CoV-2 selected Side effects Structural analysis Structure the SARS-CoV-2 the Spike thiamin Toxicity Vitamin Vitamin B. [DOI] 10.1007/s00894-022-05356-9 PMC 바로가기
Theoretical investigation on the interactions of microplastics with a SARS-CoV-2 RNA fragment and their potential impacts on viral transport and exposureSARS-CoV-2 RNA 단편과 미세 플라스틱의 상호 작용 및 바이러스 수송 및 노출에 대한 잠재적 영향에 대한 이론적 조사Article Published on 2022-10-102022-09-11 Journal: The Science of the total environment [Category] COVID19(2023년), SARS, 유전자 메커니즘, [키워드] acute respiratory syndrome acute respiratory syndrome coronavirus acute respiratory syndrome coronavirus 2 Affect affinity Behavior Behavior and fate cause condition coronavirus coronavirus disease Coronavirus disease-19 COVID-19 determine electrostatic environmental conditions Environmental pollution Evidence exposure to facilitate FIVE greater HBV hepatitis B Hepatitis B virus Human hydrophobic Impact independent independent of inherent Interaction involved Lungs mechanism media Microplastic pollution microplastics molecular molecular dynamic simulations molecular interaction molecular volume Nucleic acid material pandemic pandemic spread parameter polar risk RNA RNA fragment SARS-CoV-1 SARS-CoV-2 SARS-CoV-2 RNA SARS-CoV-2 transmission SARS-CoV-2. severe acute respiratory syndrome Coronavirus Spread strong interaction surface area temperature the SARS-CoV-2 Transport vacuum virus water [DOI] 10.1016/j.scitotenv.2022.156812 PMC 바로가기 [Article Type] Article
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
Biflavonoids from Rhus succedanea as probable natural inhibitors against SARS-CoV-2: a molecular docking and molecular dynamics approachSARS-CoV-2에 대한 가능한 천연 억제제로서의 Rhus succedanea의 비플라보노이드: 분자 도킹 및 분자 역학 접근Article Published on 2022-07-012022-09-11 Journal: Journal of biomolecular structure & dynamics [Category] COVID19(2023년), SARS, 치료제, [키워드] affinity Antiviral antiviral activity approach Biflavonoid biflavonoids binding affinities binding affinity binding mode binding modes binding site Bioflavonoid catalytic catalytic site complexes Compound conformational coronavirus COVID-19 drug Drug development drugs effective vaccine Effective vaccines enzyme fluctuations highlight human population hydrophilic hydrophobic in viral in vitro in vivo inhibitor initial Interaction less molecular molecular docking molecular dynamic simulation molecular dynamic simulations molecular dynamics Molecular dynamics simulation molecular dynamics simulation. molecular interaction MPro Mpro protein outbreak Panic protease provide Replication reported researcher residues Rhus Rhus succedanea RNA viruses Safe SARS-CoV-2 SARS-CoV-2 Mpro therapeutic threat unavailability viral replication virus worldwide pandemic [DOI] 10.1080/07391102.2020.1858165 PMC 바로가기 [Article Type] Article
Potential Material Basis of Yupingfeng Powder for the Prevention and Treatment of 2019 Novel Coronavirus Pneumonia: A Study Involving Molecular Docking and Molecular Dynamic Simulation Technology2019년 신종 코로나바이러스 폐렴의 예방 및 치료를 위한 Yupingfeng 분말의 잠재적 재료 기반: 분자 도킹 및 분자 동적 시뮬레이션 기술 관련 연구Article Published on 2022-06-242022-09-11 Journal: BioMed Research International [Category] COVID19(2023년), SARS, 유전자 메커니즘, [키워드] 2019 novel coronavirus 2019 novel coronavirus pneumonia Algorithm Analysis analyzed AutoDock Basis binding Chinese common disease Complexes component Coronavirus pneumonia Cytoscape software database disease DisGeNET docking dynamic enrichment analysis free energy Free energy calculation Free energy calculations Gene ontology GeneCard generate HIF-1 hydrogen Hydrogen bond identify ingredient Interaction investigated Involving KEGG pathway MAPK material mechanism molecular molecular docking molecular dynamic simulations novel Novel coronavirus novel coronavirus pneumonia Pathways performed Pneumonia Potential potential mechanism powder predict Predictive prevention protease Protein protein-protein interaction receptor retrieved SARS-CoV-2 selected Simulation STRING database T cell T cell receptor target target gene Target genes TCMSP technology TNF Toll-like receptor Topology Traditional Chinese medicine Treatment VEGF VEGF signaling was used were used [DOI] 10.1155/2022/7892397 PMC 바로가기 [Article Type] Article
Molecular docking analysis reveals the functional inhibitory effect of Genistein and Quercetin on TMPRSS2: SARS-COV-2 cell entry facilitator spike protein분자 도킹 분석을 통해 TMPRSS2: SARS-COV-2 세포 진입 촉진제 스파이크 단백질에 대한 제니스테인 및 퀘르세틴의 기능적 억제 효과가 나타남Article Published on 2022-05-162022-09-11 Journal: BMC Bioinformatics [Category] COVID19(2023년), SARS, 치료제, [키워드] active site Analysis Anti-viral binding binding affinity binding free energy binding pocket Bioinformatics tools catalytic catalytic site cell entry Combination complex Compound compounds conformational coronavirus spike protein Critical docked docking docking analysis dynamic Efficacy exhibit form free energy functional Genistein host cell human cell hydrogen Hydrogen bond hydrophilic hydrophobic identify Infection inhibit inhibitory effect Innate immunity Interaction Medicines molecular docking molecular docking analysis molecular dynamic simulations molecular dynamics Molecular dynamics simulation performed Phyto compounds Prevent priming Protein proteolytic cleavage quercetin receptor ACE2 reduce residue reveal SARS-CoV-2 coronavirus SARS-COV-2 infection Schrodinger screened selected Serine serine protease Simulation Spike protein stable complex subsequent target target protein the spike protein therapeutic target TMPRSS TMPRSS2 transmembrane glycoprotein transmembrane serine protease transmembrane serine protease 2 Transmembrane serine protease 2. type I type I transmembrane glycoprotein Vaccine virus weak interaction [DOI] 10.1186/s12859-022-04724-9 PMC 바로가기 [Article Type] Article
Understanding the Driving Forces That Trigger Mutations in SARS-CoV-2: Mutational Energetics and the Role of Arginine Blockers in COVID-19 TherapySARS-CoV-2에서 돌연변이를 유발하는 원동력 이해: 돌연변이 에너지와 COVID-19 치료에서 아르기닌 차단제의 역할Article Published on 2022-05-112022-09-11 Journal: Viruses [Category] COVID19(2023년), SARS, 변종, [키워드] 3CLpro accelerated ACE2 ACE2 protein Alpha Amino acid amino acids angiotensin Angiotensin receptor blockers angiotensin type1 receptor Angiotensin-converting enzyme anionic antiviral drug arginine assist association Beta binding biphenyl bisartans blocker blockers candidate drug cleavage site cleavage sites complex complexes Computational approaches conformation conformational contribute COVID-19 COVID-19 therapy Critical Delta delta variant driving drug energetics ENhance equilibrium Evolution of SARS-CoV-2 force furin furin cleavage site Gamma human clinical trials human population hydrolysis hydropathy hydrophilic hydrophobic interaction in silico Infection Interaction interactions interface investigated Lambda molecular Molecular biology molecular dynamic simulations molecular dynamics mutant mutants mutate Mutation omicron Omicron variants pharmacophores polar Protein RBD RBD binding RBD-ACE2 receptor Receptor-binding domain referred to replacement Replication Research residue residues role S-protein salt salt bridges SARS-CoV-2 SARS-CoV-2 RBD SARS-CoV-2 variants SARS-CoV-2 virus Sartans. Spread suggested target targets tetrazole the RBD the receptor-binding domain the SARS-CoV-2 virus Therapies translation Treatment treatment of COVID-19 Trigger understanding variant variants viral infection virus wild-type virus π-π interaction [DOI] 10.3390/v14051029 PMC 바로가기 [Article Type] Article
Indole alkaloids as potential candidates against COVID-19: an in silico studyCOVID-19에 대한 잠재적 후보로서의 인돌 알칼로이드: 실리코 연구Article Published on 2022-05-112022-09-11 Journal: Journal of molecular modeling [Category] COVID19(2023년), SARS, 치료제, [키워드] active site analyses antiviral agent Antiviral agents applied binding energy binding free energy calculation candidate classical Compound COVID-19 docking docking process effective drug effective drugs effort enzyme free energy Human identify IMPROVE in silico in viral indole Indole alkaloids inhibitor Interaction ligands M pro MM-PBSA molecular molecular dynamic simulations pandemic plant protease Replication SARS-CoV-2 SARS-CoV-2 main protease SARS-CoV-2 main protease inhibitor selected Side effects survival the SARS-CoV-2 therapeutic option therapeutic options therapeutic target Transcription treat Treatment treatment of COVID-19 viral replication Virtual screening virtual screening. was performed [DOI] 10.1007/s00894-022-05137-4 PMC 바로가기 [Article Type] Article
In Silico Prediction of New Mutations That Can Improve the Binding Abilities Between 2019-nCoV Coronavirus and Human ACE22019-nCoV 코로나바이러스와 인간 ACE2 간의 결합 능력을 향상시킬 수 있는 새로운 돌연변이의 실리코 예측Article Published on 2022-05-012022-09-11 Journal: IEEE/ACM transactions on computational biology and [Category] COVID19(2023년), SARS, 변종, 유전자 메커니즘, 치료기술, [키워드] 2019-nCoV Ability ACE2 Amino acid Analysis binding binding ability binding free energies binding free energy calculate Can change conducted coronavirus coronavirus disease Coronavirus disease 2019 coronavirus spike protein COVID-19 drug drug and vaccine development dynamic ENhance Epidemic Health help Human human ACE2 IMPROVE Interaction international public health mechanism molecular dynamic simulations mutant Mutation mutations nCoV New pathogenic prediction Protein Research selected Simulation Spike protein susceptible The 2019-nCoV Vaccine development virus transmission was obtained [DOI] 10.1109/TCBB.2021.3058265 PMC 바로가기 [Article Type] Article