Establishing an Analogue Based In Silico Pipeline in the Pursuit of Novel Inhibitory Scaffolds against the SARS Coronavirus 2 Papain-Like ProteaseSARS 코로나바이러스 2 파파인 유사 프로테아제에 대한 새로운 억제 스캐폴드를 추구하기 위해 인실리코 파이프라인 기반 유사체 구축Article Published on 2021-02-202022-09-10 Journal: Molecules [Category] MERS, 신약개발, 치료제, [키워드] acute respiratory syndrome acute respiratory syndrome coronavirus analogue analogues approved AutoDock AutoDock tools binding affinities binding affinity caused comparable Compound conducted Consequences coronavirus COVID-19 crystal structure cysteine cysteine proteases docked docking drug Drug discovery drug-likeness electrostatic Enamine Establishing fatality feature identify in silico in vitro inhibit inhibitor inhibitors Interaction knowledge lack Ligand M pro molecular docking novel outbreak pandemic Papain Papain-like protease performed PLpro predicted profiles protease protein-ligand interaction Region Replication respiratory SAR SARS coronavirus 2 SARS coronaviruses SARS-CoV-1 SARS-CoV-2 scaffold hopping severe acute respiratory syndrome Coronavirus similarity targets Viral viral replication Virtual screening [DOI] 10.3390/molecules26041134 PMC 바로가기 [Article Type] Article
Clinical and whole genome characterization of SARS-CoV-2 in India인도에서 SARS-CoV-2의 임상 및 전체 게놈 특성화Research Article Published on 2021-02-022022-09-10 Journal: PLoS ONE [Category] MERS, 변종, [키워드] A2a ACE2 Analysis binding affinities binding affinity blood urea cardiovascular disease clinical Comorbidities D614G decrease deficiency diabetes disease severity Europe functional GISAID heart Host hypertension immune increase India Infection International isolate kidney liver lymphocyte Lymphocyte count lymphocyte counts Lymphocytes Middle East neutrophil neutrophil count neutrophil counts nine organ damage Patient patients with SARS Phylogeny predicted recovered patients reported S protein SARS CoV SARS CoV-2 infection SARS-CoV-2 Seven Severe infection severity SGOT SGPT the disease Transmission Travel urea virus isolate WBC WGS whole genome whole genome sequence Wuhan [DOI] 10.1371/journal.pone.0246173 PMC 바로가기 [Article Type] Research Article
Evaluation of Annona muricata Acetogenins as Potential Anti-SARS-CoV-2 Agents Through Computational ApproachesChemistry Published on 2021-01-272022-10-31 Journal: Frontiers in Chemistry [Category] COVID-19, [키워드] Acetogenin agent Annona Annonaceae Annonaceous acetogenins anti-SARS-CoV-2 antiviral efficacy antiviral property binding affinities Cancer Cell Compound coronavirus disease COVID-19 dengue virus Diseases docking growth hepatitis C virus herpes simplex Human immunodeficiency virus identify in silico in vitro in vivo model inhibiting malaria molecular docking molecular dynamics simulation study, Annona muricata pandemic Potential reported responsible shown significantly Spike protein the SARS-CoV-2 treat tropical unique virus without affecting [DOI] 10.3389/fchem.2020.624716 PMC 바로가기 [Article Type] Chemistry
Allergen fragrance molecules: a potential relief for COVID-19알레르겐 향기 분자: COVID-19에 대한 잠재적 완화Research Article Published on 2021-01-212022-09-10 Journal: BMC Complementary Medicine and Therapies [Category] 신약개발, 치료법, [키워드] affected allergen analyzed Anti-viral fragrance molecules AutoDock AutoDock vina benzyl Benzyl Benzoate Benzyl Cinnamate Benzyl Salicylate best binding binding affinities binding affinity binding domain BRD2 bromodomain calculated carried China comparable coronavirus coronavirus SARS-CoV-2 COVID-19 cut-off default settings docking docking result dose drug expected FIVE flexible Fragrance allergen molecules function functional Galaxolide Health Host lowest macromolecules molecules MPro MVD nucleocapsid Prevent Protein protocol RBD Receptor binding domain reported Result Safe Salicylate SARS-CoV-2 Sclareol selected shown Spike protein Spread supplementary material target target proteins tested today treat Vaccine Virtual screening were used while [DOI] 10.1186/s12906-021-03214-4 PMC 바로가기 [Article Type] Research Article
ABBV-744 as a potential inhibitor of SARS-CoV-2 main protease enzyme against COVID-19COVID-19에 대한 SARS-CoV-2 주요 프로테아제 효소의 잠재적 억제제로서의 ABBV-744Article Published on 2021-01-082022-09-01 Journal: Scientific Reports [Category] 신약개발, 진단, 치료제, [키워드] ABBV-744 acute respiratory syndrome acute respiratory syndrome coronavirus acute respiratory syndrome coronavirus 2 applied approach best bind binding affinities characterized Chemical biology co-crystallized complex complexes Compound compounds Computational biology and bioinformatics Computational chemistry contribute coronavirus coronavirus disease COVID-19 death docking Drug discovery drug target effective enzyme generate Glide hypothese identify infected case infected cases inhibitor inhibitors inhibitors of SARS-CoV-2 lead M pro molecular dynamics Molecular dynamics simulation molecular dynamics simulations No effective drug pandemic pathogen performed pharmacological physicochemical property protease respiratory SARS-CoV-2 SARS-CoV-2 main protease SARS-CoV-2 virus selected severe acute respiratory syndrome Coronavirus significantly Spread the binding affinity Transcription Vaccine Viral viral replication Virtual screening was used [DOI] 10.1038/s41598-020-79918-3 PMC 바로가기 [Article Type] Article
Druggability for COVID-19: in silico discovery of potential drug compounds against nucleocapsid (N) protein of SARS-CoV-2Original Article Published on 2020-12-092022-11-01 Journal: Genomics & Informatics [Category] COVID-19, [키워드] acute respiratory syndrome analyzed antiviral drug approaches binding affinities binding affinity binding domain caused Compound conserved contagious coronavirus coronavirus disease COVID-19 creating Critical disease domain drug drug target druggability function Good Hydrogen bond identify in silico molecular docking Molecular modeling morbidity Mortality N protein nucleocapsid nucleocapsid protein offer Phylogenetic relationship Protein Region researcher RNA SARS-CoV-2 SARS-COV-2 infection selected sequence the SARS-CoV-2 these compounds Treatment Vaccine Vaccine development viral life cycle viral replication virus widespread [DOI] 10.5808/GI.2020.18.4.e43 PMC 바로가기 [Article Type] Original Article
Host-Pathogen Coevolution and the Emergence of Broadly Neutralizing Antibodies in Chronic Infections숙주-병원체 공진화와 만성 감염에서 광범위하게 중화되는 항체의 출현Research Article Published on 2016-07-212022-09-06 Journal: PLoS Genetics [Category] Communicable Disease, [키워드] adaptation adaptive immune system antibody Antigen antigens arms race binding affinities binding interaction binding interactions cellular changes in chronic chronic infection chronic infections coevolution competition condition Critical determine develop distribution driven by emergence Evolution evolutionary arms race external environment favor flexible focus Frequency Genotype HIV HIV-infected patients Host identify immune immune parameter immune population immune response infections Interaction Lineage mathematical measure molecules Mutation Neutralization assay neutralization assays neutralize Neutralizing antibodies neutralizing antibody occur Organisms parameter Pathogens Population populations provide Rapid resulting Vaccine design Viral virus viruses [DOI] 10.1371/journal.pgen.1006171 PMC 바로가기 [Article Type] Research Article
Computational Modelling of Dapsone Interaction With Dihydropteroate Synthase in Mycobacterium leprae; Insights Into Molecular Basis of Dapsone Resistance in Leprosy다프손과 마이코박테리움 레프라에 있는 디하이드로프테로에이트 신타제의 상호작용에 대한 계산 모델링; 나병에서 다프손 저항성의 분자적 기초에 대한 통찰journal-article Published on 2015-10-012024-08-01 Journal: Journal of Cellular Biochemistry [Category] 한센병, [키워드] binding affinities dapsone DIHYDROPTEROATE SYNTHASE drug resistance molecular docking Multidrug therapy POINT MUTATIONS. [DOI] 10.1002/jcb.25180 [Article Type] journal-article