Analysis of transcriptomic responses to SARS-CoV-2 reveals plausible defective pathways responsible for increased susceptibility to infection and complications and helps to develop fast-track repositioning of drugs against COVID-19Research article Published on 2022-10-012022-10-05 Journal: Computers in biology and medicine [Category] COVID19(2023년), SARS, 바이오마커, 신약개발, 유전자 메커니즘, 진단, 치료제, [키워드] acute respiratory distress Affect Algorithm Analysis antiviral therapy Brain causes clinical study Col1a1 collagen Comorbidities Complication complications component Control coronavirus COVID-19 COVID-19 patients develop diagnostic drug drug repositioning FDA approved drug Genetic help immune system independent Infection Inflammation Inflammatory response Influenza involved kidneys Lungs machine learning methodology offer other organ pathway Pathways Patient performed principal Regulation response responsible Result reveal RSV SARS-CoV-2 SARS-COV-2 infection severity Side effect Side effects Small scale genetic signature susceptibility syndrome the disease the interferon Transcriptome transcriptomic transcriptomic analysis transcriptomic data virus replication [DOI] 10.1016/j.compbiomed.2022.106029 [Article Type] Research article
DRPADC: A novel drug repositioning algorithm predicting adaptive drugs for COVID-19Research article Published on 2022-10-012022-10-05 Journal: Computers & Chemical Engineering [Category] 변종, 치료제, [키워드] adaptive addition Algorithm association AUC value Central kernel alignment multiple kernel learning Compressed sensing conducted COVID-19 dataset drug drug candidate drug repositioning Experimental result fused information predict reduce similarity therapeutic strategy Vaccine virus Weight K nearest known neighbors [DOI] 10.1016/j.compchemeng.2022.107947 [Article Type] Research article
Virtual Screening and Quantum Chemistry Analysis for SARS-CoV-2 RNA-Dependent RNA Polymerase Using the ChEMBL Database: Reproduction of the Remdesivir-RTP and Favipiravir-RTP Binding Modes Obtained from Cryo-EM Experiments with High Binding AffinityArticle Published on 2022-09-202022-11-15 Journal: International Journal of Molecular Sciences [Category] SARS, 신약개발, 치료법, 치료제, [키워드] acute respiratory syndrome adopted affinity Analysis anti-SARS-CoV-2 anti-viral activity approved binding affinity binding free energy ChEMBL Chemistry clinical development Compound coronavirus coronavirus disease COVID-19 Cryo-electron microscopy cryo-EM cryo-EM structure database docking drug drug candidates drug library drug repositioning drugs dsRNA fragment molecular orbital calculation Frequency frequency analysis interactions mode molecular Novel coronavirus ONIOM geometry optimization calculation pathogenic PDB performed predicted quantum quantum chemistry calculation RdRP reported reproduction RNA RNA-dependent RNA polymerase SARS-CoV-2 Screening screenings significantly suggested Treatment Virtual screening was performed [DOI] 10.3390/ijms231911009 PMC 바로가기
In Silico Study towards Repositioning of FDA-Approved Drug Candidates for Anticoronaviral Therapy: Molecular Docking, Molecular Dynamics and Binding Free Energy CalculationsArticle Published on 2022-09-142022-11-15 Journal: Molecules [Category] SARS, 신약개발, 치료제, [키워드] AAK1 addition Anti-COVID-19 Anti-SARS-CoV-2 Activity applied binding binding free energy binding pattern calculation candidate Combination complexes computational modeling digoxin drug drug repositioning drugs Dynamics energy Enzymes evaluated exhibited FDA-approved drug Free greater in silico inhibitor inhibitors methodology molecular molecular docking molecular dynamic simulations MPro niclosamide ouabain PLPro Proscillaridin protease Protein provide RdRP repositioning RNA-dependent RNA polymerase SARS-CoV-2 SARS-CoV-2 main protease screened suggested target targets tested to define [DOI] 10.3390/molecules27185988 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
Potential COVID-19 therapeutic approaches targeting angiotensin-converting enzyme 2; An updated reviewReview Published on 2022-07-012023-07-07 Journal: Reviews in Medical Virology [Category] COVID19(2023년), [키워드] ACE2 COVID-19 drug repositioning SARS-CoV-2 small molecule drugs. [DOI] 10.1002/rmv.2321 [Article Type] Review
Drug repositioning: Progress and challenges in drug discovery for various diseases약물 재배치 : 다양한 질병에 대한 약물 발견의 진보 및 도전Review Published on 2022-04-152022-08-31 Journal: European journal of medicinal chemistry [Category] 신약개발, [키워드] addition antimicrobial Antiviral benefit Cancer candidate Candidates Clinical efficacy Combination comprehensive analysis COVID-19 pandemic de novo different disease different diseases disease Diseases drug Drug discovery drug repositioning Effect Efficiency Follow-up indication indications mechanism mechanism of action Neurological diseases other diseases Progress public health emergency Research synergistic synergistic effect [DOI] 10.1016/j.ejmech.2022.114239 PMC 바로가기 [Article Type] Review
In Silico Drug Repositioning to Target the SARS-CoV-2 Main Protease as Covalent Inhibitors Employing a Combined Structure-Based Virtual Screening Strategy of Pharmacophore Models and Covalent DockingSilico 약물 재배치에서 SARS-COV-2 주 프로테아제를 표적화하여 약물 코어 모델 및 공유 도킹의 결합 된 구조 기반 가상 스크리닝 전략을 사용하는 공유 억제제로서Article Published on 2022-04-032022-08-31 Journal: International Journal of Molecular Sciences [Category] COVID19(2023년), SARS, 변종, 신약개발, 치료제, [키워드] Adding affinity appearance Bicalutamide caused Cimetidine cleavage CMX-2043 Combined complex conserved coronavirus covalent binding covalent inhibitors Cys145 cysteine docking drug drug repositioning DrugBank drugs effective Efficacy Efficiency electrophilic energy contribution energy contributions Epidemic FDA FDA-approved drug FDA-approved drugs identify inhibitor inhibitor N3 inhibitors inhibitors of SARS-CoV-2 Interaction Ixazomib limit M pro mechanism Michael Model molecular MPro pharmacophore pharmacophore modeling Probability protease proteinase provided Replication repositioning required SARS-CoV-2 SARS-CoV-2 coronavirus SARS-CoV-2 Mpro Scopolamine Screening Spread Strategy Structure-based virtual screening target the SARS-CoV-2 therapeutic target Treatment Vaborbactam Vaccines variety Viral viral variant Viral variants Virtual screening [DOI] 10.3390/ijms23073987 PMC 바로가기 [Article Type] Article
Targeting SARS-CoV-2 Nsp12/Nsp8 interaction interface with approved and investigational drugs: an in silico structure-based approach승인 및 연구 약물과 SARS-CoV-2 Nsp12/Nsp8 상호 작용 인터페이스 표적화: in silico 구조 기반 접근Article Published on 2022-02-012022-09-11 Journal: Journal of biomolecular structure & dynamics [Category] COVID19(2023년), SARS, 변종, 신약개발, [키워드] analysed Analysis approach approved binding binding pocket complex complexes Compound computer-aided drug design conserved COVID-19 cytosine drug drug repositioning enzyme Enzymes highest binding affinity in silico in viral in vivo inhibitors Interaction interruption isolate Ligand MD simulation mutant Mutation mutation analysis mutations Nebivolol Nsp12 NSP8 P323L mutation Prevent Protein protein-ligand remained Replication RNA RNA polymerase RNA-dependent RNA polymerase RX-3117 SARS-CoV-2 screened selected sequence Sequence analysis stability targeting tested Treatment viral replication wild-type [DOI] 10.1080/07391102.2020.1819882 PMC 바로가기 [Article Type] Article
A network representation approach for COVID-19 drug recommendationCOVID-19 약물 권장 사항을위한 네트워크 표현 접근법Article Published on 2022-02-012022-08-31 Journal: Methods (San Diego, Calif.) [Category] COVID19(2023년), MERS, SARS, 신약개발, 치료제, [키워드] approach baseline caused coronavirus disease Coronavirus disease 2019 COVID-19 COVID-19 disease COVID-19 outbreak death develop docking drug drug repositioning effective framework graph Graph neural network heterogeneous heterogeneous network lack Local outbreak recall Recommendation system Research SARS-CoV-2 significantly [DOI] 10.1016/j.ymeth.2021.09.009 PMC 바로가기 [Article Type] Article