A review on computer-aided chemogenomics and drug repositioning for rational COVID-19 drug discoveryArticle Published on 2022-11-012022-11-15 Journal: Chemical biology & drug design [Category] 변종, 신약개발, 치료기술, 치료제, [키워드] analyzed application assist chemogenomics compounds Computational drug computational drug discovery Computational methods coronavirus coronavirus disease CoV COVID-19 CoVs drug candidate Drug discovery drug repositioning drugs Efficiency epidemic diseases example feasible Host in silico approaches molecular docking other variants outcome Polypharmacology polypharmacology. Protein provide reflected reported Spread therapeutic target time-consuming Toxicity turn unique virus [DOI] 10.1111/cbdd.14136 PMC 바로가기
An integrated understanding of the evolutionary and structural features of the SARS-CoV-2 spike receptor binding domain (RBD)Article Published on 2022-09-302022-11-16 Journal: International journal of biological macromolecules [Category] COVID19(2023년), SARS, 변종, [키워드] Analysis binding Clustering co-evolution Computational drug conformational flexibility Conventional COVID-19 Critical deep Deep mutation scan develop drug-target druggability Effect Evolution expected exploratory feature Fuzzy C-means clustering highlight impair Interaction machine machine learning molecular dynamic simulation Molecular simulation Mutation network analysis Protein Quantitative RBD Receptor binding domain Region SARS-CoV-2 sequence Sequence space analysis small molecule stability Structure Structure network analysis. the RBD the SARS-CoV-2 turn [DOI] 10.1016/j.ijbiomac.2022.07.022 PMC 바로가기
Repurposing vilanterol as a novel potential antifungal for Candida albicans: In-silico & in-vitro approachResearch article Published on 2022-09-012022-10-05 Journal: Medicine in Drug Discovery [Category] 신약개발, [키워드] Acridine orange and Ethidium bromide Alter Amino acids CYSCystine Analysis AO/EBAcridine orange and Ethidium bromide approach binding binding free energy C. albican C. albicans Candida Candida albican carried cause cell membrane chronic Conditions obstructive pulmonary disease Clinical and Laboratory Standards Institute clinical study CLSIClinical and Laboratory Standards Institute complex Computational drug Concentration COPDchronic Conditions obstructive pulmonary disease Cystine demethylase diffusion Dimethyl sulfoxide disrupt DMSODimethyl sulfoxide docking method dose drug drug interaction Drug screening drugs Erg11pLanosterol 14-alpha demethylase FDAThe United States Food and Drug Administration fluorescent fungicidal fungicidal activity glycine GLYGlycine Health High-throughput virtual screening HISHistidine histidine HTVSHigh-throughput virtual screening humans In-vitro infect infections inhibitory concentration initial Interaction lanosterol Lanosterol 14-alpha demethylase MDSMolecular Dynamics Simulations MICMinimum inhibitory concentration Microscopy Minimum inhibitory concentration MMGBSAMolecular mechanics energies with generalized born surface area Molecular dynamics simulation molecular dynamics simulations Molecular mechanics energies with generalized born surface area mortality rate PBSPhosphate buffer saline PDBProtein Data Bank Phenylalanine PHEPhenylalanine Phosphate buffer saline Phosphatidylcholines Picoseconds POPCPhosphatidylcholines Protein Data Bank psPicoseconds repurposing Safe SDStandard deviation Serine SERSerine SPStandard-precision Standard deviation Standard-precision tested The United States Food and Drug Administration tyrosine TYRTyrosine Variable-dielectric surface generalized born model 2.0 VSGB 2.0Variable-dielectric surface generalized born model 2.0 XPXtra-precision Xtra-precision Yeast extract/peptone/dextrose YPDYeast extract/peptone/dextrose [DOI] 10.1016/j.medidd.2022.100137 [Article Type] Research article
In-silico screening and in-vitro assay show the antiviral effect of Indomethacin against SARS-CoV-2In-silico 스크리닝 및 in-vitro assay는 SARS-CoV-2에 대한 Indomethacin의 항바이러스 효과를 보여줍니다Article Published on 2022-08-012022-09-11 Journal: Computers in biology and medicine [Category] COVID19(2023년), SARS, 신약개발, 치료제, [키워드] acute respiratory syndrome acute respiratory syndrome coronavirus Analysis analyzed anti-inflammatory drug Antiviral effect applied can be used caused cellular Comparative Compound compounds Computational drug coronavirus coronavirus disease COVID-19 CTD death Differential gene expression drug drug candidate drug candidates Drug repurposing epithelial cell epithelial cells Gene Expression Host host response human cell human cells human lung human lung epithelial cells humans in-silico In-vitro in-vitro assay indomethacin Infection investigated moderate molecules mRNA expression profile nonsteroidal anti-inflammatory drug Perspective Protein responsible SARS-CoV-2 SARS-COV-2 infection severe acute respiratory syndrome Coronavirus severe acute respiratory syndrome coronavirus 2 Spread tested the SARS-CoV-2 therapeutic Toxicogenomics treat Treatment Vaccine Vero CCL-81 cell Vero CCL-81 cells viral infection Virtual screening Vitamin was performed [DOI] 10.1016/j.compbiomed.2022.105788 PMC 바로가기 [Article Type] 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
Dual targeting of RdRps of SARS-CoV-2 and the mucormycosis-causing fungus: an in silico perspectiveSARS-CoV-2의 RdRps와 점막진균증 유발 곰팡이의 이중 표적화: 실리코 관점에서Article Published on 2022-07-012022-09-11 Journal: Future Microbiology [Category] Coronavirus, COVID19(2023년), SARS, 신약개발, 치료제, [키워드] average binding affinity calculated comparable Compound Computational drug computational drug design docking drug Drug repurposing Galidesivir GTP IDX-184 in silico inhibitor inhibitors molecular docking molecular dynamics Molecular dynamics simulation Mucormycosis nucleotide nucleotide inhibitors. other compound other compounds Perspective physiological nucleotide present RdRP RdRps Remdesivir reported Rhizopus ribavirin SARS-CoV-2 SARS-CoV-2 infections SARS-CoV-2 RdRp Setrobuvir sofosbuvir the SARS-CoV-2 [DOI] 10.2217/fmb-2022-0083 PMC 바로가기 [Article Type] Article
Repurposing benzbromarone as antifolate to develop novel antifungal therapy for Candida albicans벤즈브로마론을 항엽산으로 용도 변경하여 칸디다 알비칸스에 대한 새로운 항진균 요법 개발Article Published on 2022-06-182022-09-11 Journal: Journal of molecular modeling [Category] 신약개발, [키워드] Absorption Antifungal antifungal therapy approach Benzbromarone Biosynthesis Candida Candida albican Candida albicans candidiasis coenzyme complex complications Computational drug COVID-19 COVID-19 patient COVID-19 patients develop DHFR dihydrofolate drug resistance Effect enzyme folate Folic acid followed by fungal Fungal infection fungal infections Human identify Immunocompromised Infection inhibitor involved macromolecular Mild molecular molecular docking Mortality nucleotides Probability problem problems repurposing required responsible resulting Severe infection severe infections symptomatic systemic effect systemic effects tetrahydrofolate therapy toxic effects Treatment Virtual screening White-fungus. [DOI] 10.1007/s00894-022-05185-w PMC 바로가기 [Article Type] Article
Computational drug repurposing based on electronic health records: a scoping review Reviews Published on 2022-06-142022-10-05 Journal: NPJ Digital Medicine [Category] 신약개발, [키워드] Algorithm approved articles artificial intelligence Computational drug computational method dataset datasets disease drugs EHR Electronic health record facilitate Final Health heterogeneous pathophysiological released Research researcher resource retrieved Support Web of Science [DOI] 10.1038/s41746-022-00617-6 [Article Type] Reviews
Integrating 3D genomic and epigenomic data to enhance target gene discovery and drug repurposing in transcriptome-wide association studies Research Published on 2022-06-072022-10-05 Journal: Nature Communications [Category] 신약개발, 유전자 메커니즘, 임상, 치료제, [키워드] approach association competing Computational drug conformation ENhance epigenomic epigenomics eQTL expression expressions extension gene expression level genomic help increase independent Informed loci median Model outperform predict prediction Quantitative Region target gene traits transcriptome-wide variants [DOI] 10.1038/s41467-022-30956-7 [Article Type] Research
A network-biology led computational drug repurposing strategy to prioritize therapeutic options for COVID-19Research article Published on 2022-05-112022-10-05 Journal: Heliyon [Category] 신약개발, 치료제, [키워드] 2 DG 2-DG approach association calculated candidate drug Compound Computational drug coronavirus 2 COVID-19 disease drug Drug discovery drugs Efficacy Infection Interaction MERS Middle East N-acetyl cysteine N-acetyl-cysteine NAC Network-biology pandemic quantified quercetin respiratory retrieved Safe shortest path target gene the disease therapeutic therapeutic option [DOI] 10.1016/j.heliyon.2022.e09387 [Article Type] Research article