Binary-QSAR guided virtual screening of FDA approved drugs and compounds in clinical investigation against SARS-CoV-2 main proteaseArticle Published on 2021-08-302022-10-29 Journal: Turkish Journal of Biology [Category] COVID-19, [키워드] antibiotic Antiviral antiviral activity approaches approved drug Binary QSAR cefuroxime clinical investigation Combined Compound Cutoff docking Drug repurposing Efficacy faster FDA FDA approved drug greater improvement initial Ligand M pro MD simulation molecular Molecular docking study new SARS-CoV-2 normalized platform protease protocol SARS-CoV-2 SARS-CoV-2 main protease scored screened selected the SARS-CoV-2 therapeutic activity Virtual screening virus were used [DOI] 10.3906/biy-2106-61 PMC 바로가기 [Article Type] Article
Sex-tailored pharmacology and COVID-19: Next steps towards appropriateness and health equity ☆Review Published on 2021-08-262023-06-16 Journal: Pharmacological research [Category] MERS, [키워드] ACE-Is, ACE inhibitors ACE2, angiotensin-converting enzyme 2 AF, atrial fibrillation AIFA, Italian Medicines Agency AnxA1/FPR2, Annexin A1/formyl-peptide receptor 2 ARBs, Angiotensin-II receptor blockers ARDS, acute respiratory distress syndrome AT1R, Angiotensin receptor type-1 BLAZE-1, Blocking Viral Attachment and Cell Entry with SARS-CoV-2 Neutralizing Antibodies CDC, Centers for Disease Control and Prevention CI, Confidence interval COVID-19 COVID-19, Coronavirus disease 2019 CYP, cytochrome P DHT, Dihydrotestosterone DMARDs, Disease-modifying anti-rheumatic drugs DOAC, direct oral anticoagulant Drug repurposing E2, 17β-estradiol E4, Estetrol EMA, European Medicines Agency ER, Estrogen receptor FAERS, FDA Adverse Events Reporting Monitoring System FcRn, Neonatal Fc receptor FDA, Food & Drug Administration GC, Glucocorticoids Gender pharmacology GM-CSF, Granulocyte macrophage-colony stimulating factor H2S, Hydrogen sulfide HCV, hepatitis C virus health equity HR, hazard ratio ICU, Intensive care unit IgG1, Immunoglobulin subclass 1 IL-6R, IL-6 receptor IL, interleukin JAK, Janus kinase JAKi, JAK inhibitors LMWH, Low-molecular-weight heparin MAbs, monoclonal antibodies MERS, middle-East respiratory syndrome mTOR, Mammalian target of rapamycin NIH, National Institutes of Health PEG, Polyethylene glycol PF4, platelet factor 4 PG, Progesterone Pregnancy RAAS, renin-angiotensin-aldosterone system RBD, receptor binding domain SARS-CoV-2, Severe acute respiratory syndrome coronavirus 2 SERMs, Selective estrogen receptor modulators SETH, Spanish Society of Liver Transplantation Sex T, Testosterone TCM, traditional Chinese medicine TCZ, tocilizumab Th1, T helper 1 cells TIV, Trivalent influenza vaccination TMPRSS2, Transmembrane Protease Serine 2 TNF-α, tumor necrosis factor alpha VTE, venous thromboembolism [DOI] 10.1016/j.phrs.2021.105848 PMC 바로가기 [Article Type] Review
Drugs repurposing against SARS-CoV2 and the new variant B.1.1.7 (alpha strain) targeting the spike protein: molecular docking and simulation studiesResearch article Published on 2021-08-172022-10-05 Journal: Heliyon [Category] 신약개발, [키워드] ACE2 receptor ADME Alpha Alpha strain modelled Analysis B.1.1.7 binding affinities binding affinity binding energy computational approach conivaptan coronavirus 2 COVID-19 pandemic Critical death dominant drug Drug repurposing FDA approved drug higher affinity host cell in silico Interaction molecular docking Molecular docking study Molecular dynamics and simulation PDB residues respiratory responsible SARS-CoV2 SARS-CoV2 spike protein simulation studies Simulation study Spike protein supported the spike protein United Kingdom variant virion [DOI] 10.1016/j.heliyon.2021.e07803 [Article Type] Research article
Screening a Library of FDA-Approved and Bioactive Compounds for Antiviral Activity against SARS-CoV-2SARS-CoV-2에 대한 항바이러스 활성에 대한 FDA 승인 및 생리활성 화합물 라이브러리 스크리닝Article Published on 2021-08-132022-09-11 Journal: ACS Infectious Diseases [Category] SARS, 신약개발, 치료제, [키워드] activity acute respiratory syndrome acute respiratory syndrome coronavirus anti-inflammatory activity Antiviral antiviral activity antivirals approved assays B02 causative agent combination therapies combination therapy Compound compound screening coronavirus coronavirus disease Coronavirus disease 2019 COVID-19 COVID-19 pandemic Critical death demonstrated drug Drug repurposing effective epithelial cells exhibit FDA Health highlight highlighting Host identify include inhibitor kinase kinases library mono pathway protease Proteases Rad51 Remdesivir reported Safe SARS-CoV-2 SARS-CoV-2 replication Screening Seven severe acute respiratory syndrome Coronavirus severe acute respiratory syndrome coronavirus 2 starting point synergy therapeutic options treat [DOI] 10.1021/acsinfecdis.1c00017 PMC 바로가기 [Article Type] Article
Targeting SARS-COV-2 non-structural protein 16: a virtual drug repurposing studySARS-COV-2 비 구조 단백질 16 : 가상 약물 재생 연구Article Published on 2021-08-012022-08-31 Journal: Journal of biomolecular structure & dynamics [Category] MERS, SARS, 신약개발, 치료제, [키워드] active site addition Anti-inflammatory Anti-viral approach approved drugs best binding energy candidate carried clinical trial Compound compounds coronavirus COVID-19 drug drug candidate Drug discovery Drug repurposing effective Effectiveness enzyme Favipiravir FDA approved Drugs Final inhibit inhibiting inhibitor Interaction Maraviroc MD simulation methyltransferase molecular docking molecular dynamics Molecular dynamics simulation non-structural protein nucleoside nucleoside analog other compound other compounds performed Prednisolone Protein raltegravir SARS-CoV-2 selected similarity suggested target targeting Treatment Viral Viral RNA was done [DOI] 10.1080/07391102.2020.1779133 PMC 바로가기 [Article Type] Article
In silico screening of potent bioactive compounds from honeybee products against COVID-19 target enzymesCOVID-19 표적 효소에 대한 꿀벌 제품의 강력한 생리 활성 화합물의 in silico 스크리닝Article Published on 2021-08-012022-09-11 Journal: Environmental science and pollution research inter [Category] SARS, 신약개발, 치료제, [키워드] antiviral effects AutoDock Autodock Vina software bee binding affinity causative agent Compound compounds coronavirus disease Coronavirus disease 2019 COVID-19 COVID-19 treatment drug Drug repurposing effective Effects ellagic acid enzyme Enzymes FDA-approved drug FDA-approved drugs flavonoids Honey Honeybee products inhibitor Interaction kaempferol M pro molecular docking natural natural products Novel coronavirus novel SARS-CoV-2 virus pandemic Phenolic compounds Propolis protease Protein target quercetin RdRP Replication RNA-dependent RNA polymerase SARS-CoV-2 virus selected the SARS-CoV-2 these compounds Treatment [DOI] 10.1007/s11356-021-14195-9 PMC 바로가기 [Article Type] Article
Identification of potential inhibitors of SARS-COV-2 endoribonuclease (EndoU) from FDA approved drugs: a drug repurposing approach to find therapeutics for COVID-19FDA 승인 약물로부터 SARS-COV-2 엔도 리보 뉴 클레아 제 (ENDOU)의 잠재적 억제제의 확인 : COVID-19에 대한 치료제를 찾기위한 약물 재구성 접근법Article Published on 2021-08-012022-08-31 Journal: Journal of biomolecular structure & dynamics [Category] MERS, SARS, 신약개발, 치료제, [키워드] active site Amino acid amino acid residues antiviral drug approach approved binding binding affinity binding free energies binding free energy calculated catalytically causative agent Clinical efficacy Comparative Compound COVID-19 diabete diabetes dose drug Drug development Drug repurposing ENCODE endonuclease EndoU enzyme essential amino acid FDA free energies Glisoxepide IC50 Idarubicin identification in silico inhibitor intermolecular interaction leukemia life cycle molecular molecular dynamic simulation molecular dynamics monophosphate Nsp15 performed predicted required responsible ribonucleotide SARS-CoV-2 selected Simulation study Structural analysis suggested surface area therapeutic therapeutic option treat Treatment uridine uridine monophosphate Vaccine Viral Virtual screening Virus life cycle [DOI] 10.1080/07391102.2020.1775127 PMC 바로가기 [Article Type] Article
Main protease inhibitors and drug surface hotspots for the treatment of COVID-19: A drug repurposing and molecular docking approachCOVID-19 치료를 위한 주요 프로테아제 억제제 및 약물 표면 핫스팟: 약물 용도 변경 및 분자 도킹 접근Article Published on 2021-08-012022-09-11 Journal: Biomedicine & pharmacotherapy = Biomédecine & phar [Category] Coronavirus, 신약개발, 치료법, 치료제, [키워드] Absorption active site Alpha Amino acid amino acids Analysis approach approved binding binding affinity clinical trial conducted conformational control groups COVID-19 Critical derivative determine distribution docked complexes drug Drug repurposing drug-likeness effective Efficacy Favipiravir glecaprevir HCV HIV hotspot in silico analysis in vivo inhibitor inhibitors investigated lack Lopinavir Main protease protein (MPP) inhibitors metabolism molecular docking molecular dynamics nelfinavir paritaprevir pharmacokinetics predicted protease Protease inhibitor Protein RdRP Remdesivir RNA RNA dependent RNA polymerase SARS-CoV-2 screened stability suggested the SARS-CoV-2 therapeutic therapeutic agent Treatment treatment of COVID-19 was performed [DOI] 10.1016/j.biopha.2021.111742 PMC 바로가기 [Article Type] Article
Repurposing cefuroxime for treatment of COVID-19: a scoping review of in silico studiesCovid-19의 치료를위한 Cefuroxime의 용도 : Silico Studies에서의 범위 검토Review Published on 2021-08-012022-08-31 Journal: Journal of biomolecular structure & dynamics [Category] MERS, SARS, 신약개발, [키워드] acute respiratory syndrome coronavirus acute respiratory syndrome coronavirus 2 benefit causative agent cefuroxime complex coronavirus coronavirus 2 coronavirus disease coronavirus disease 19 COVID-19 death drug drug candidate drug candidates Drug repurposing Drug screening effective evaluate Evidence experiment experiments explosion Google Scholar human coronavirus identify in silico in vitro in vivo inhibitor methodology performed Potential Prevention strategy protease provided reported repurposing required respiratory responsible RNA RNA dependent RNA polymerase RNA polymerase SARS-CoV-2 SARS-CoV-2 proteins screened searched Severe acute respiratory syndrome severe acute respiratory syndrome Coronavirus Treatment Vaccine Web [DOI] 10.1080/07391102.2020.1777904 PMC 바로가기 [Article Type] Review
A multimodal deep learning-based drug repurposing approach for treatment of COVID-19COVID-19의 치료를위한 멀티 모달 딥 러닝 기반 약물 재검사 접근법Article Published on 2021-08-012022-08-31 Journal: Molecular diversity [Category] 신약개발, [키워드] applied approach chemical structures Cluster computational method COVID-19 deep deep learning demonstrated differentially expressed gene Differentially expressed genes distribution drug Drug repurposing drugs dysregulated feature Features information machine medication Medicine Medicines modality Multimodal data fusion perturbations Probability probability distribution problem RBM Restricted Restricted Boltzmann machine. resulting Side effects small molecule Small molecules source code Structure therapeutic treat Treatment was used were used [DOI] 10.1007/s11030-020-10144-9 PMC 바로가기 [Article Type] Article