Potent and selective covalent inhibition of the papain-like protease from SARS-CoV-2article Published on 2023-03-282024-09-05 Journal: Nature Communications [Category] update2024, [키워드] Computational chemistry Drug discovery and development SARS-CoV-2 viral infection X-ray crystallography [DOI] 10.1038/s41467-023-37254-w PMC 바로가기 [Article Type] article
Identifying inhibitors of β-haematin formation with activity against chloroquine-resistant Plasmodium falciparum malaria parasites via virtual screening approaches클로로퀸 내성 플라스모디움 팔시파룸 말라리아 기생충에 대한 활성을 가진 β-헤마틴 형성 억제제 식별을 위한 가상 스크리닝 접근법Article Published on 2023-02-142024-08-01 Journal: Burma Med J [Category] 말라리아, [키워드] Cell Biology Chemical biology Chemical libraries Cheminformatics Chemistry Computational biology and bioinformatics Drug discovery Drug discovery and development Inorganic chemistry Medicinal chemistry Screening structural biology Target validation [DOI] 10.1038/s41598-023-29273-w PMC 바로가기
Exploring protein hotspots by optimized fragment pharmacophoresArticle Published on 2021-05-272022-10-04 Journal: Nature Communications [Category] SARS, 치료제, [키워드] approach average binding Chemical libraries Compound Coverage demonstrated develop drug design Drug discovery Drug discovery and development drug-target interaction Effectiveness Efficiency exhibiting hotspot identify introduced macrodomain pharmacophore pharmacophores polar protease Protein protein targets protocol representing SARS-CoV-2 target targets [DOI] 10.1038/s41467-021-23443-y PMC 바로가기 [Article Type] Article
Inhibition mechanism of SARS-CoV-2 main protease by ebselen and its derivativesArticle Published on 2021-05-242022-10-04 Journal: Nature Communications [Category] SARS, 치료제, [키워드] Analysis antiviral activity binding mode catalytic dyad Critical crystal structures crystallographic structure cysteine demonstrated derivative derivatives develop Drug discovery and development Ebselen enzyme examined global effort hydrolysis infected cell inhibit inhibition investigated M pro mechanism pandemic protease reactivity SARS-CoV-2 SARS-CoV-2 main protease the SARS-CoV-2 therapeutic these compound triggered viral replication viruses X-ray crystallography zoonotic [DOI] 10.1038/s41467-021-23313-7 PMC 바로가기 [Article Type] Article
Computational drug repurposing study elucidating simultaneous inhibition of entry and replication of novel corona virus by GrazoprevirArticle Published on 2021-03-312022-10-04 Journal: Scientific Reports [Category] 신약개발, [키워드] Analysis anti-viral drug approved Area Clinical studies clinical study complex Computational biophysics coronavirus disease COVID-19 COVID-19 pandemic demonstrated Drug discovery and development drug resistance Dynamics effective eukaryotic FDA Grazoprevir HCV hepatitis C host cell Hypothesis indicated interact Interaction Keeping Mechanics multiple pathway novel corona virus pathway Replication residue RNA-dependent RNA polymerase serine protease stability Structural analysis surface synergistic targets TMPRSS2 Treatment unlikely viral entry Viral proteins viral replication [DOI] 10.1038/s41598-021-86712-2 PMC 바로가기 [Article Type] Article
Potential repurposing of four FDA approved compounds with antiplasmodial activity identified through proteome scale computational drug discovery and in vitro assayArticle Published on 2021-01-142022-10-04 Journal: Scientific Reports [Category] 신약개발, [키워드] antimalarial approach approved benefit binding efficiency co-crystallized complexes Compound Computational drug Drug discovery and development DrugBank Efficiency evaluated FDA GRIM High-throughput screening in vitro Interaction Ligand ligands matching MD simulation minimum molecular dynamics molecular interaction Plasmodium falciparum Potential proteome ranged retained screened selected similarity stability target threshold Virtual screening [DOI] 10.1038/s41598-020-80722-2 PMC 바로가기 [Article Type] Article
A painful lesson from the COVID-19 pandemic: the need for broad-spectrum, host-directed antiviralsCommentary Published on 2020-10-152022-10-30 Journal: Journal of Translational Medicine [Category] COVID-19, MERS, SARS, [키워드] Antiviral Antiviral drug design antiviral drugs approved drugs broad-spectrum antiviral broad-spectrum antivirals can be used Coronavirus (CoV) COVID-19 COVID-19 pandemic curtail develop drug Drug design strategies Drug discovery and development effective effort host-directed antivirals Mechanism of action (MOA) modulating mutations offer outbreak Pandemics populations Prevent Prophylactic antiviral therapy Research Safe SARS-CoV-2 target targeting viral spread virus viruses while [DOI] 10.1186/s12967-020-02476-9 PMC 바로가기 [Article Type] Commentary
Computer-aided synthesis of dapsone-phytochemical conjugates against dapsone-resistant Mycobacterium leprae다프손 내성 나병균에 대한 다프손-식물 화학 물질 접합체의 컴퓨터 보조 합성Article Published on 2020-04-222024-08-01 Journal: Burma Med J [Category] 한센병, [키워드] Computational biology and bioinformatics Drug discovery Drug discovery and development [DOI] 10.1038/s41598-020-63913-9 PMC 바로가기 [Article Type] Article
Host-directed therapies for bacterial and viral infectionsArticle Published on 2017-09-222023-08-30 Journal: Nature Reviews Drug Discovery [Category] E형 간염, [키워드] Diseases Drug development Drug discovery and development drug therapy Infectious diseases mechanism of action Tuberculosis Viral hepatitis viral infection [DOI] 10.1038/nrd.2017.162 PMC 바로가기 [Article Type] Article