Biophysical analysis of SARS-CoV-2 transmission and theranostic development via N protein computational characterizationN 단백질 계산 특성화를 통한 SARS-CoV-2 전파 및 치료학적 발달의 생물물리학적 분석Review Published on 2021-03-012022-09-11 Journal: Biotechnology progress [Category] SARS, 치료법, [키워드] ACE2 addition aerosol Aerosols Analysis angiotensin Angiotensin-converting enzyme beta coronavirus Characteristics computational approach Computational approaches Contact contact with contaminated surfaces coughing COVID-19 COVID-19 infection Diagnosis droplet effective environmental factors Express external environment followed by generate high-affinity binding Host Human Incubation Infection inhalation intrinsic machine learning molecular molecular dynamics N protein nucleocapsid protein Nucleocapsid proteins nucleocapsid proteins. occur organ organs patients probe provide released respiratory disorder respiratory disorders respiratory droplet Respiratory droplets SARS-CoV-2 SARS-CoV-2 transmission sneezing spread of COVID-19 symptomatic and asymptomatic symptomatic and asymptomatic patients Transmission transmitted Treatment viral infection Viral pneumonia virus viruses zoonotic [DOI] 10.1002/btpr.3096 PMC 바로가기 [Article Type] Review
DisCoVering potential candidates of RNAi-based therapy for COVID-19 using computational methodsBioinformatics Published on 2021-02-262022-10-28 Journal: PeerJ [Category] COVID-19, [키워드] Analysis bat candidate comprehensive analysis computational approach computational method conducted conserved COVID-19 down-regulate experimental validation facilitate FIVE high affinity humans implementation independent International Intervention material miRNA miRNA-mRNA interaction Novel coronavirus pandemic Region RNA RNA interference RNA intervention-based therapy SARS-CoV-2 Side effect Side effects siRNA siRNA design suggested the SARS-CoV-2 genome therapy therapy for COVID-19 time-consuming Treatment viral infections Virology [DOI] 10.7717/peerj.10505 PMC 바로가기 [Article Type] Bioinformatics
Combining Different Docking Engines and Consensus Strategies to Design and Validate Optimized Virtual Screening Protocols for the SARS-CoV-2 3CL ProteaseSARS-CoV-2 3CL 프로테아제에 대해 최적화된 가상 스크리닝 프로토콜을 설계하고 검증하기 위해 서로 다른 도킹 엔진과 합의 전략을 결합Article Published on 2021-02-042022-09-10 Journal: Molecules [Category] MERS, 신약개발, 치료제, [키워드] 3CL 3CL-Pro anti-SARS-CoV-2 antivirals appear average benefit best binding binding mode binding space carried computational approach Consensus consensus models develop docking docking score docking simulations docking tool Drug repurposing Engine Glide inhibitor isomeric space lack performed plants Predictive Prevent reached resolved resulting SARS-CoV SARS-CoV-2 Screening sensitivity Strategy Structure the SARS-CoV-2 training set Virtual screening were used [DOI] 10.3390/molecules26040797 PMC 바로가기 [Article Type] Article
Identification of potential inhibitors of coronavirus hemagglutinin-esterase using molecular docking, molecular dynamics simulation and binding free energy calculation분자 도킹, 분자 역학 시뮬레이션 및 결합 자유 에너지 계산을 사용한 코로나바이러스 혈구응집소-에스테라제의 잠재적 억제제 식별Article Published on 2021-02-012022-09-11 Journal: Molecular diversity [Category] SARS, 치료제, [키워드] Analysis angiotensin Angiotensin-converting enzyme angiotensin-converting enzyme 2 Angiotensin-converting enzyme 2 (ACE2) approach binding affinity binding energy binding free energy Combination Compound compounds computational approach Contact Corona coronavirus COVID-19 COVID-19 virus Critical effective enzyme free energy Free energy calculation Free energy calculations glycoprotein Health Hemagglutinin-acetylesterase (HE) glycoprotein Hemagglutinin-esterase Host identification identify inhibitor inhibitors MM/PBSA molecular docking molecular dynamics Molecular dynamics simulation molecular dynamics simulations NPACT compounds. oridonin outbreak pandemic receptor retained selected silymarin Spike protein structural evidence target Trajectories Viral viral infection Virtual screening withanolide [DOI] 10.1007/s11030-020-10135-w PMC 바로가기 [Article Type] Article
Viroinformatics-Based Analysis of SARS-CoV-2 Core Proteins for Potential Therapeutic TargetsArticle Published on 2021-01-112022-10-27 Journal: Antibodies [Category] COVID-19, [키워드] accelerate acute respiratory syndrome analyzed antiviral drug approach assessments blood oxygen level candidate drug computational approach conserved core coronavirus COVID-19/SARS-CoV-2/coronavirus 2 decrease domain drug drug candidate drug candidates Drug discovery effective hemoglobin hypoxia in silico lower respiratory tract diseases mechanism molecular target multidimensional Multiple sequence alignment Novel coronavirus Orthocoronavirinae performed Potential Protein Proteins provided RdRP RdRp protein RNA-dependent RNA polymerase SARS-CoV-2 sequence specific antibodies Spike protein target the Spike therapeutic Treatment virus virus infection [DOI] 10.3390/antib10010003 PMC 바로가기 [Article Type] Article
Computational Prediction of Potential Inhibitors of the Main Protease of SARS-CoV-2Chemistry Published on 2020-12-232022-10-31 Journal: Frontiers in Chemistry [Category] COVID-19, [키워드] acute respiratory syndrome analyzed applied approach approved cardiovascular diseases caused Chinese Compound compounds computational approach computational drug discovery coronavirus coronavirus disease country COVID-19 database dataset develop docked drug drug repurposing and molecular docking evaluated facilitate hypertension identify inhibitor inhibitors Ligand Medicine methodology molecular molecular docking molecular dynamics natural pandemic Potential predict prediction profile protease public health pulmonary diseases SARS-CoV-2 screened selected Spread Toxicity Traditional Virtual screening virtual screening (VS) was performed withdrawn [DOI] 10.3389/fchem.2020.590263 PMC 바로가기 [Article Type] Chemistry
Spike Proteins of SARS-CoV and SARS-CoV-2 Utilize Different Mechanisms to Bind With Human ACE2Molecular Biosciences Published on 2020-12-092022-10-31 Journal: Frontiers in Molecular Biosciences [Category] COVID-19, [키워드] ACE2 analyzed angiotensin-converting enzyme 2 bind binding binding mechanism calculated computational approach contributing to COVID-19 drug design electrostatic electrostatic force feature Features Health help host cells Human human ACE2 Hydrogen bond indicate Infection initiate Interaction involved mechanism Molecular dynamic Mutation outbreak Protein protein- protein interactions RBD Receptor binding domain residue robust S protein Salt Bridge SARS SARS-CoV SARS-CoV S protein SARS-CoV-2 SARS-CoV-2 S protein spike Spike protein the SARS-CoV-2 treatments for COVID-19 virus [DOI] 10.3389/fmolb.2020.591873 PMC 바로가기 [Article Type] Molecular Biosciences
Predicting human microbe-drug associations via graph convolutional network with conditional random field조건부 랜덤 필드가 있는 그래프 컨볼루션 네트워크를 통한 인간 미생물-약물 연관성 예측Article Published on 2020-12-082022-09-11 Journal: Bioinformatics [Category] MERS, SARS, 신약개발, 치료제, [키워드] aggregate antimicrobial drug approach association associations bioinformatics boost can not case studies case study ciprofloxacin complex interaction computational approach Conditional Random Field CRF Critical dataset drug Drug development Drug discovery drugs Effectiveness Experimental result experimental results experiments feature field heterogeneous heterogeneous network hidden Human identifying information Interaction mechanism microbe microbes moxifloxacin performed Precision random random walk restart risk SARS-CoV-2 Seven similarity [DOI] 10.1093/bioinformatics/btaa598 PMC 바로가기 [Article Type] Article
Designing spike protein (S-Protein) based multi-epitope peptide vaccine against SARS COVID-19 by immunoinformaticsResearch article Published on 2020-11-162022-10-05 Journal: Heliyon [Category] 유전자 메커니즘, [키워드] AAY analysed antigenic approach B-cell bioinformatics China computational approach Concentration conducted COVID 19 COVID-19 COVID-19 infection criteria cytotoxic develop docking EAAAK linker effective effective drug Effectiveness epitope experiment expressed expression GPGPG help Humoral immunity immune response Immune simulation immunogenic immunoinformatics induce Interaction Laboratory linkers molecular docking Multi-epitope multi-epitope peptide vaccine outbreak peptide peptides physiochemical properties predicted Protein Proteins respiratory responsible SARS-COVID 19 scientist selected Spike protein T-cell TLR TLR3 TLR4 TLR9 vaccination Vaccine vaccine construct viral disease virus was performed was used β-defensin [DOI] 10.1016/j.heliyon.2020.e05528 [Article Type] Research article
SARPPIC : Exploiting COVID-19 Contact Tracing Recommendation through Social AwarenessResearch Article Published on 2020-11-102022-10-31 Journal: Computational and Mathematical Methods in Medicine [Category] COVID-19, MERS, [키워드] Algorithm Awareness Benchmarking build Case isolation computation computational approach Contact Contact tracing coronavirus disease COVID-19 COVID-19 patient datasets effective evaluation metrics fatality frequencies generate hands with soap healthcare facility hybridized hygiene include infected with COVID-19 Infection Infection prevention measure memory outperform pandemic Patient physical positive Precision quarantine recall recommendation resulting spread of COVID-19 tracing Transmission Vaccine [DOI] 10.1155/2020/3460130 PMC 바로가기 [Article Type] Research Article