New Thiazolidine-4-One Derivatives as SARS-CoV-2 Main Protease InhibitorsArticle Published on 2024-05-172024-09-05 Journal: Pharmaceuticals [Category] update2024, [키워드] COVID-19 Docking studies main protease SARS-CoV-2 Small molecules thiazolidinone derivatives [DOI] 10.3390/ph17050650 PMC 바로가기 [Article Type] Article
Synthesis and In Silico Docking Study towards M-Pro of Novel Heterocyclic Compounds Derived from Pyrazolopyrimidinone as Putative SARS-CoV-2 InhibitorsSARS-CoV-2 억제제로 추정되는 Pyrazolopyrimidinone에서 파생된 새로운 헤테로고리 화합물의 M-Pro에 대한 합성 및 인실리코 도킹 연구Article Published on 2022-08-192022-09-11 Journal: Molecules [Category] SARS, 변종, 치료제, [키워드] 2,5-pyrrolidinedione addition ADMET antiviral drug antiviral drugs binding energy candidate Compound conducted COVID-19 cyclic anhydride derivative diketone docking docking results Docking studies docking study inhibitor Interaction Nirmatrelvir novel omicron protease Protein pyrazole pyrazolopyrimidinone. SARS-CoV-2 SARS-CoV-2 main protease SARS-CoV-2 protein suppress synthesis the SARS-CoV-2 therapeutic treat Vaccines variants Virtual screening [DOI] 10.3390/molecules27165303 PMC 바로가기 [Article Type] Article
Molecular and computational analysis of spike protein of newly emerged omicron variant in comparison to the delta variant of SARS-CoV-2 in Iraq이라크에서 SARS-CoV-2의 델타 변이체와 비교하여 새로 출현한 오미크론 변이체의 스파이크 단백질의 분자 및 컴퓨터 분석Article Published on 2022-08-012022-09-11 Journal: Molecular biology reports [Category] COVID19(2023년), SARS, 변종, [키워드] ACE2 acute respiratory syndrome coronavirus Affect amino acids angiotensin angiotensin converting enzyme binding affinity bioinformatics computational analysis computational tool computational tools concerning contagious contributing to COVID-19 Delta delta variant Delta variants disorder Docking studies docking study engage enzyme greater Health higher affinity human ACE2 human angiotensin converting enzyme 2 hydrophobic amino acid identify Interaction Iraq less molecular molecular docking omicron Omicron variant Omicron variants pathogenicity PCR Phylogenetic analysis physical physical and chemical properties predicted qPCR RBD RBD region Receptor binding domain respiratory SARS-CoV-2 SARS-CoV-2 variants Sequencing severe acute respiratory syndrome Coronavirus Spike protein stability the spike protein Transmissibility Transmission Vaccine variant variant of SARS-CoV-2 variants variants of concern virus were used WHO [DOI] 10.1007/s11033-022-07545-4 PMC 바로가기 [Article Type] Article
Hydroxamate and thiosemicarbazone: Two highly promising scaffolds for the development of SARS-CoV-2 antivirals하이드록사메이트 및 티오세미카바존: SARS-CoV-2 항바이러스제 개발을 위한 2개의 매우 유망한 스캐폴드Article Published on 2022-07-012022-09-11 Journal: Bioorganic chemistry [Category] COVID19(2023년), SARS, 치료제, [키워드] acute respiratory syndrome coronavirus Antiviral antiviral drugs ASN142 binding carbon competitive inhibitor coronavirus 2 COVID-19 COVID-19 pandemic Cys145 cysteine cysteine protease cytotoxicity development Dilution Docking studies docking study DTT effective inhibitor exhibited fibroblast cell H-bond H-bonds Health Hydroxamates hydroxyl inhibitor M pro main protease oxygen protease provided respiratory SARS-CoV-2 severe acute respiratory syndrome Coronavirus severe acute respiratory syndrome coronavirus 2 stability target thioester Thiosemicarbazones. viral duplication [DOI] 10.1016/j.bioorg.2022.105799 PMC 바로가기 [Article Type] Article
Identification of potential SARS-CoV-2 M pro inhibitors integrating molecular docking and water thermodynamics분자 도킹과 물 열역학을 통합하는 잠재적인 SARS-CoV-2 M pro 억제제 식별Article Published on 2022-07-012022-09-11 Journal: Journal of biomolecular structure & dynamics [Category] COVID19(2023년), SARS, 치료제, [키워드] Analysis binding binding pocket caused chemotype Complete complex complexes coronavirus SARS-CoV-2 COVID-19 pandemic crystal structure Docking studies docking study effort flexible free energy globe health emergency high-resolution crystal structure hydrogen identification identify inhibit inhibitor intermolecular hydrogen bond Ligand M pro main protease MD simulation molecular molecular docking molecules protease protein-ligand protocol receptors SARS-CoV-2 SARS-CoV-2 main protease Scientific community scored selected silico studies silico study stability the SARS-CoV-2 thermodynamic water water thermodynamics. X-ray diffraction [DOI] 10.1080/07391102.2020.1867642 PMC 바로가기 [Article Type] Article
Inhibition of the RNA-dependent RNA Polymerase of the SARS-CoV-2 by Short Peptide Inhibitors짧은 펩티드 억제제에 의한 SARS-CoV-2의 RNA 의존성 RNA 중합효소 억제Article Published on 2021-12-012022-09-11 Journal: European journal of pharmaceutical sciences : offi [Category] SARS, 치료제, [키워드] activities activity antiviral agent Antiviral agents approach Arg2 binding site comparison complexes COVID-19 COVID-19 patient detrimental docking Docking studies drug drugs early recovery help inhibiting inhibition inhibitor inhibitors insertion insertion site molecular docking NTP nucleotide nucleotides patients peptide Peptide inhibitor Peptide Inhibitors peptides proliferation RdRP Remdesivir Replication RNA RNA-dependent RNA polymerase SARS-CoV-2 synthesis the SARS-CoV-2 viral genome Viral load viral loads [DOI] 10.1016/j.ejps.2021.106012 PMC 바로가기 [Article Type] Article
A transferable deep learning approach to fast screen potential antiviral drugs against SARS-CoV-2SARS-COV-2에 대한 빠른 스크린 잠재적 항 바이러스 약물에 대한 양도 가능한 딥 러닝 접근Article Published on 2021-11-052022-08-31 Journal: Briefings in Bioinformatics [Category] MERS, SARS, 신약개발, 치료제, [키워드] accelerate anti-SARS-CoV-2 antiviral drug applied approach binding build can be used cause Compound coronavirus COVID-19 COVID-19 pandemic database deep learning demonstrated disease Docking studies docking study drug candidate drug candidates Drug discovery Drug repurposing effective enzyme FDA-approved drug FDA-approved drugs fine-tune inhibit list proof protease reported SARS-CoV-2 Seven tested transfer Treatment Virtual screening [DOI] 10.1093/bib/bbab211 PMC 바로가기 [Article Type] Article
Molecular docking and dynamics study of natural compound for potential inhibition of main protease of SARS-CoV-2SARS-CoV-2의 주요 프로테아제의 잠재적 억제를 위한 천연 화합물의 분자 도킹 및 역학 연구Article Published on 2021-10-012022-09-11 Journal: Journal of biomolecular structure & dynamics [Category] SARS, 유전자 메커니즘, [키워드] approaches assist binding binding energy binding mechanism binding modes bioinformatics co-morbidities co-morbidity Compound conformational COVID-19 death docking Docking studies drug candidate effective filtered globe less literature review MD simulation molecular dynamics Molecular dynamics simulation morbidities myricetin pandemic Panic phytochemicals protease protease inhibitors researcher SARS-CoV-2 SARS-CoV-2 main protease scarcity selection process situation Support Treatment Vaccine Variation Virtual screening [DOI] 10.1080/07391102.2020.1796808 PMC 바로가기 [Article Type] Article
Targeting novel coronavirus SARS-CoV-2 spike protein with phytoconstituents of Momordica charantiaMomordica Charantia의 식물성 분열제를 갖는 소설 코로나 바이러스 SARS-COV-2 스파이크 단백질 표적Research Published on 2021-09-272022-08-31 Journal: Journal of Ovarian Research [Category] SARS, 변종, 치료제, [키워드] active site ADME Affect binding binding affinity binding energy Bitter Bitter melon component Compound COVID-19 docking Docking studies docking study domain drug effort Erythrodiol evaluate hydrophilic hydrophobic hydrophobic interactions identify in-silico infection rate Interaction Melon Momordica Momordica Charantia novel coronavirus SARS-CoV-2 PyMol reduce Result reveal S1 and S2 S1 and S2 domains SARS-CoV-2 SARS-CoV-2 spike protein SARS-CoV-2 viral infection SARS-CoV-2 virus selection pressure Spike protein Spike proteins SPR strong interactions surface plasmon surface plasmon resonance targeting tested the SARS-CoV-2 the SARS-CoV-2 virus the spike protein treat vaccination variant Viral viral infections was used were used [DOI] 10.1186/s13048-021-00872-3 PMC 바로가기 [Article Type] Research
Virtual screening of plant-derived compounds against SARS-CoV-2 viral proteins using computational tools컴퓨터 도구를 사용한 SARS-CoV-2 바이러스 단백질에 대한 식물 유래 화합물의 가상 스크리닝Article Published on 2021-08-102022-09-11 Journal: The Science of the total environment [Category] SARS, 치료제, [키워드] 3-chymotrypsin-like protease addition amyrin antiviral activity Atazanavir AutoDock binding Chloroquine chymotrypsin Chymotrypsin-like protease Compound computational tool Control COVID-19 COVID-19 pandemic delphinidin dicumarol docking Docking studies drug evaluate evaluated explain glycoprotein Glycyrrhetinic acid glycyrrhizin highest affinity host cell host cells hydrogen Hydrogen bond hydrophobic hydrophobic interaction hydrophobic interactions Hydroxychloroquine identify in viral inhibitor Interaction involved lowest M pro molecular molecular docking molecular target nelfinavir new SARS-CoV-2 plants protease Protein Proteins public health Recognition Replication responsible S protein SARS-CoV-2 SARS-CoV-2 viral SARS-CoV2 spike spike glycoprotein taraxasterol target umifenovir Viral protein Viral proteins viral replication viral spike virus was performed were used [DOI] 10.1016/j.scitotenv.2021.146400 PMC 바로가기 [Article Type] Article