Drug repurposing for identification of potential spike inhibitors for SARS-CoV-2 using molecular docking and molecular dynamics simulations분자 도킹 및 분자 역학 시뮬레이션을 사용하여 SARS-CoV-2에 대한 잠재적 스파이크 억제제 식별을 위한 약물 용도 변경Article Published on 2022-07-012022-09-11 Journal: Methods (San Diego, Calif.) [Category] COVID19(2023년), SARS, 신약개발, 치료제, [키워드] ACE2 ACE2 receptor ADME administration Analysis angiotensin antiviral drugs approved drug Asthma average binding binding affinity candidate carried Compound COVID-19 COVID-19 pandemic COVID-19 treatment death develop docking drug Drug repurposing Efficacy estimates FIVE followed by free energy Hepatitis hepatitis C host cell hosts human Angiotensin-converting enzyme Human angiotensin-converting enzyme 2 identify Immunocompromised in silico Approach in vitro in vivo inhibitor Interaction leukotriene leukotriene receptor antagonist Ligand Lineage lineages membrane-bound molecular docking molecular dynamics Molecular dynamics simulation molecular dynamics simulations Multiple Multiple studies oral administration parameter plethora Protease inhibitor receptor antagonist recognize SARS-CoV-2 SARS-CoV-2 virus SARS‐CoV‐2 selected Simeprevir Spike protein Spike proteins tested the SARS-CoV-2 virus therapeutic treat Treatment variety virus WHO Zafirlukast [DOI] 10.1016/j.ymeth.2022.02.004 PMC 바로가기 [Article Type] Article
Repurposing drugs targeting epidemic virusesReview article Published on 2022-07-012022-10-05 Journal: Drug discovery today [Category] 신약개발, [키워드] Antiviral agents antiviral drug antiviral drugs approach biological response broad-spectrum antiviral candidate clinical trials develop Drug discovery Drug repurposing drug resistance drugs targeting Epidemic Epidemic virus infections reducing repurposing researcher viral infectious diseases virus [DOI] 10.1016/j.drudis.2022.04.008 [Article Type] Review article
Identification of potential pan-coronavirus therapies using a computational drug repurposing platform계산 약물 재검사 플랫폼을 사용한 잠재적 팬-코로나 바이러스 요법의 식별Article Published on 2022-07-012022-08-31 Journal: Methods (San Diego, Calif.) [Category] COVID19(2023년), SARS, 신약개발, 치료제, [키워드] acute respiratory syndrome approach approved drug approved drugs artificial Artificial neural network causative agent clinical trials Computational drug coronavirus coronavirus disease Coronavirus disease 2019 COVID-19 datasets disease disease outbreaks drug Drug mechanism Drug repurposing drugs effective facilitate Human identification Infectious disease infectious disease outbreak information mechanism mechanism of action methodology novel Outbreaks pandemic Pathways platform PPI PPI network predicted protein-protein interaction rapid response Replication respiratory SARS SARS-CoV seriously ill patients Severe acute respiratory syndrome therapeutic therapy Treatment Validity virus replication Zoonotic coronavirus [DOI] 10.1016/j.ymeth.2021.11.002 PMC 바로가기 [Article Type] Article
Drug repurposing to overcome microbial resistanceReview article Published on 2022-07-012022-10-05 Journal: Drug discovery today [Category] 신약개발, [키워드] anti-infective drugs Antibiotics antimicrobial resistance approach cause Critical cross-resistant drug Drug repurposing drugs in vitro indication infections microbial multidrug-resistant Non-antibiotic drugs overcome pathogen provided strain Support tested [DOI] 10.1016/j.drudis.2022.05.006 [Article Type] Review article
Virtual repurposing of ursodeoxycholate and chenodeoxycholate as lead candidates against SARS-Cov2-Envelope protein: A molecular dynamics investigationSARS-Cov2-Envelope 단백질에 대한 주요 후보로 우르소데옥시콜레이트 및 케노데옥시콜레이트의 가상 용도 변경: 분자 역학 조사Article Published on 2022-07-012022-09-11 Journal: Journal of biomolecular structure & dynamics [Category] COVID19(2023년), SARS, 신약개발, [키워드] absence affected Analysis binding blind candidate caused CDC channel Chenodeoxycholate Comparative complexes computational method Contact COVID-19 disrupting docking DPPC drug Drug repurposing envelope protein evaluate facilitated followed by functional generate group H-bonding H-bonds homologue homology hydrophobic inhibitor membrane molecular molecular docking molecular dynamics Molecular dynamics simulation molecular dynamics simulations molecular interaction monomeric observation polar profile residue SARS-Cov2-E sequence identity Structural properties structural property survival trajectory transmembrane region ursodeoxycholate ursodeoxycholate. viral cell was used water water molecule water molecules [DOI] 10.1080/07391102.2020.1868339 PMC 바로가기 [Article Type] Article
Searching for potential drugs against SARS-CoV-2 through virtual screening on several molecular targetsArticle Published on 2022-07-012022-10-04 Journal: Journal of biomolecular structure & dynamics [Category] COVID19(2023년), SARS, 신약개발, [키워드] acute respiratory syndrome approved drugs caused contribute Course COVID-19 docking drug Drug repurposing effective effort FDA food MD simulation molecular molecular target multi-target approach PDB performed plague Protein Data Bank Remdesivir researcher SARS-CoV-2 suggested the SARS-CoV-2 Vaccine Virtual screening [DOI] 10.1080/07391102.2020.1869096 PMC 바로가기 [Article Type] Article
High-throughput drug screening allowed identification of entry inhibitors specifically targeting different routes of SARS-CoV-2 Delta and Omicron/BA.1고용량 약물 스크리닝을 통해 SARS-CoV-2 Delta 및 Omicron/BA.1의 다양한 경로를 구체적으로 표적으로 하는 진입 억제제 식별 가능Article Published on 2022-07-012022-09-11 Journal: Biomedicine & pharmacotherapy = Biomédecine & phar [Category] COVID19(2023년), SARS, 변종, 신약개발, 유전자 메커니즘, [키워드] acute respiratory syndrome coronavirus Alpha antagonist antagonists applied BA.1 Beta Caco2 cells Cathepsin-L cell entry cells cellular entry chlorpromazine Combination Compound D614G Delta drug Drug repurposing Drug screening Entry inhibitor FDA-approved drugs G protein G protein coupled receptor antagonist G-protein help highest identify Infection route inhibit inhibitors lentiviral Lentiviral vector lentiviral vectors mechanism membrane fusion omicron pathway phenothiazine preference pseudotyped pseudovirus pseudoviruses receptor receptor antagonist Receptor binding receptors respiratory responsible resulting SARS-CoV-2 several variant several variants Severe acute respiratory syndrome specific inhibitors spike variant synergistic targets TMPRSS2 variant variant of concern viral entry VoC VOCs [DOI] 10.1016/j.biopha.2022.113104 PMC 바로가기 [Article Type] Article
Prediction of potential inhibitors against SARS-CoV-2 endoribonuclease: RNA immunity sensingArticle Published on 2022-07-012023-07-06 Journal: Journal of biomolecular structure & dynamics [Category] COVID19(2023년), SARS, [키워드] COVID-19 Drug repurposing molecular dynamics Nsp15 endoribonuclease SARS-CoV-2 virtual screening/molecular docking. [DOI] 10.1080/07391102.2020.1863265 PMC 바로가기
In Silico Molecular Dynamics of Griseofulvin and Its Derivatives Revealed Potential Therapeutic Applications for COVID-19Griseofulvin 및 그 파생물의 In Silico 분자 역학, COVID-19에 대한 잠재적인 치료 응용 프로그램 공개Article Published on 2022-06-212022-09-11 Journal: International Journal of Molecular Sciences [Category] COVID19(2023년), SARS, 신약개발, 치료제, [키워드] ACE2 Analysis angiotensin angiotensin-converting enzyme 2 anti-SARS-CoV-2 application approved drug approved drugs Computational approaches coronavirus disease Coronavirus disease 2019 COVID-19 derivative docking docking score domain Drug repurposing Dynamics Efficacy examined followed by future therapeutic griseofulvin griseofulvin derivatives highest human host hydrogen hydrogen bonds inhibitor inhibitory molecular molecular docking analysis molecular dynamics option Potential protease RBD RdRP Revealed SARS-CoV-2 SARS-COV-2 infection Spike protein Therapeutic approach therapeutic approaches [DOI] 10.3390/ijms23136889 PMC 바로가기 [Article Type] Article
SperoPredictor: An Integrated Machine Learning and Molecular Docking-Based Drug Repurposing Framework With Use Case of COVID-19SPEROPDICTOR : COVID-19의 사용 사례와 함께 통합 된 기계 학습 및 분자 도킹 기반 약물 재검사 프레임 워크Article Published on 2022-06-162022-08-31 Journal: Frontiers in Public Health [Category] COVID19(2023년), SARS, 변종, 신약개발, [키워드] Accuracy association candidate clinically collected contagious contagious disease coronavirus costly COVID-19 data analytics database databases dataset de novo death disease drug drug candidate Drug discovery Drug repurposing effective effort Extensive FDA approval FDA-approved drug FDA-approved drugs feature Features followed by forest framework generic drug Gradient Host host proteomes human host indicated inefficient machine learning molecular docking pandemic Pandemics platform predicted proteome Random forest rapid response reduce repurposing Research resulting SARS Coronavirus SARS coronavirus 2 SARS-CoV-2 Spread spread of COVID-19 systematic review Threats Traditional tree trees variant [DOI] 10.3389/fpubh.2022.902123 PMC 바로가기 [Article Type] Article