Molecular docking of monkeypox (mpox) virus proteinase with FDA approved lead moleculesArticle Published on 2023-05-012023-06-09 Journal: Journal of infection and public health [Category] Fulltext, 원숭이두창, [키워드] approved drugs Drug molecules Monkeypox Proteins. [DOI] 10.1016/j.jiph.2023.03.004 PMC 바로가기
Old drugs, new tricks: leveraging known compounds to disrupt coronavirus-induced cytokine stormArticle Published on 2022-10-102022-11-16 Journal: NPJ Systems Biology and Applications [Category] COVID19(2023년), SARS, 신약개발, [키워드] acute respiratory distress agonists Antimicrobials approach approved drugs automated biological pathway candidate drug Combination competing complex Compound compounds COVID-19 infection Cytokine storm Dexamethasone disrupt downstream interaction driving drug drug combination Drug discovery drugs drugs targeting dysregulation Effects element engage functional Host host immune system identify immune in silico Approach Interaction Intervention less mTOR inhibitor other disease peer-reviewed predicted Regulatory scored signaling cascade significantly subset suppressor syndrome target while [DOI] 10.1038/s41540-022-00250-9 PMC 바로가기
Investigating and Resolving Cardiotoxicity Induced by COVID-19 Treatments using Human Pluripotent Stem Cell-Derived Cardiomyocytes and Engineered Heart TissuesArticle Published on 2022-10-012022-11-15 Journal: Advanced Science [Category] 신약개발, 치료제, [키워드] antiviral drugs approved drugs ATP2A2 cardiotoxic effect Cardiotoxicity cell death Clinical data clinical trial clinically concentrations contractile Coronavirus disease 2019 COVID-19 demonstrated drug drug candidate drug treatments dysregulation effective engineered heart tissue evaluate expression of gene fumarate handling HCN4 heart heart tissue High Throughput Screening Human human pluripotent stem cell-derived cardiomyocytes induced ion homeostasis limit MYH6 Patient powerful tool regulate Remdesivir Repurposed drug repurposed drugs for COVID-19. reveal Ritonavir RNA-seq analysis significantly Spread STEM therapy TNNT2 [DOI] 10.1002/advs.202203388 PMC 바로가기
A computational approach to drug repurposing using graph neural networksResearch article Published on 2022-08-012022-10-05 Journal: Computers in biology and medicine [Category] Coronavirus, 신약개발, [키워드] approach approved drug approved drugs baseline complex interaction Computational pharmacology coronavirus disease COVID-19 database dataset Diseases drug drug repositioning Drug repurposing drugs Efficacy generate Genes Graph neural networks heterogeneous identify indication Link prediction majority predict predicted representing the disease Treatment [DOI] 10.1016/j.compbiomed.2022.105992 [Article Type] Research article
Repurposing the Antiplatelet Agent Ticlopidine to Counteract the Acute Phase of ER Stress Condition: An Opportunity for Fighting Coronavirus Infections and Cancer응급실 스트레스 상태의 급성기에 대응하기 위해 항혈소판제 티클로피딘의 용도 변경: 코로나바이러스 감염 및 암 퇴치를 위한 기회Article Published on 2022-07-062022-09-11 Journal: Molecules [Category] COVID19(2023년), SARS, 신약개발, [키워드] Achille agent antiplatelet Antiplatelet agent approach approved drugs attribute Cancer Cancer cells Cell Coronavirus infections Coronavirus-2 COVID-19 demonstrated Endoplasmic reticulum endoplasmic reticulum (ER) ER membranes ER stress exacerbating Fighting heel homeostasis life cycle Metastasis Modification modulation opportunity P2Y12 P2Y12 inhibitors pathological conditions Perturbation phase promote receptor representing repurposing responsible SARS Coronavirus SARS-CoV-2 sigma sigma 1 receptor (S1R) terminal UPR the disease therapeutic intervention Therapies ticlopidine ticlopidine. Tumor tumor growth unfolded protein response UPR viral glycoprotein viral glycoproteins viral infection viral infections viral life cycle [DOI] 10.3390/molecules27144327 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 virtual screening. [DOI] 10.1080/07391102.2020.1869096 PMC 바로가기 [Article Type] Article
Structure-based drug repurposing: Traditional and advanced AI/ML-aided methods구조 기반 약물 용도 : 전통 및 고급 AI/ML 보조 방법Review Published on 2022-07-012022-08-31 Journal: Drug discovery today [Category] 신약개발, [키워드] Algorithm applied approach approved drugs artificial intelligence computational method Computational methods coronavirus COVID-19 drug Drug discovery Drug repurposing force Force field Generative modeling health emergency highlight identify in silico in vitro initial inverse Inverse design leads machine machine learning molecules pandemic pharmacokinetic Quantum mechanics Quantum mechanics. resource Stage Traditional [DOI] 10.1016/j.drudis.2022.03.006 PMC 바로가기 [Article Type] Review
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 Virus replication. Zoonotic coronavirus [DOI] 10.1016/j.ymeth.2021.11.002 PMC 바로가기 [Article Type] Article
Repurposing antiviral phytochemicals from the leaf extracts of Spondias mombin (Linn) towards the identification of potential SARSCOV-2 inhibitors잠재적인 SARSCOV-2 억제제의 식별을 위해 스폰디아스 몸빈(Spondias mombin, Linn)의 잎 추출물에서 항바이러스 파이토케미컬을 용도 변경Article Published on 2022-06-282022-09-11 Journal: Scientific Reports [Category] COVID19(2023년), SARS, 변종, 신약개발, 치료제, [키워드] 3CL pro absence acute respiratory symptoms acute respiratory syndrome coronavirus acute respiratory syndrome coronavirus 2 Anti-viral Antiviral approved approved drug approved drugs binding free energy candidate Compound coronavirus 2 disease domain Dynamics exhibited free energy in vitro in vivo indicated inhibitor inhibitors investigated molecular dynamics molecular dynamics simulations momentum pattern persistence polymerase protease public health RBD Receptor-binding domain reported repurposing respiratory S-protein SARS-CoV-2 SARS-CoV-2 infections SARS-CoV-2 viral Severe acute respiratory syndrome severe acute respiratory syndrome Coronavirus severe acute respiratory syndrome coronavirus 2 Spondia target the SARS-CoV-2 therapeutic Toxicity Vaccine vaccine availability Vaccine hesitancy viral mutation [DOI] 10.1038/s41598-022-14558-3 PMC 바로가기 [Article Type] Article
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 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