Natural Polyphenols Inhibit the Dimerization of the SARS-CoV-2 Main Protease: The Case of Fortunellin and Its Structural Analogs천연 폴리페놀은 SARS-CoV-2 주요 프로테아제의 이량체화를 억제합니다: Fortunellin 및 그 구조적 유사체의 사례Article Published on 2021-10-072022-09-10 Journal: Molecules [Category] SARS, 치료제, [키워드] cleave computational method COVID-19 dietary supplement dietary supplements drug candidate drug candidates flavonoid glycoside homodimer identify in vitro inhibiting inhibitor Metadynamics molecular simulations MPro natural natural products polyphenol polyprotein protease Protein Replication reported SARS-CoV-2 SARS-CoV-2 main protease SARS-CoV-2 protein SARS-CoV-2 proteins the SARS-CoV-2 Therapeutics transcript Viral viral growth [DOI] 10.3390/molecules26196068 PMC 바로가기 [Article Type] Article
Improved SARS-CoV-2 Mpro inhibitors based on feline antiviral drug GC376: Structural enhancements, increased solubility, and micellar studiesResearch article Published on 2021-10-012022-10-05 Journal: European journal of medicinal chemistry [Category] SARS, 치료제, [키워드] Antiviral agents antiviral drug binding binding pocket biochemical cellular cleave colloid complexes concentrations coronavirus counter ion COVID-19 Crystallography demonstrated derivative effective inhibitor Efficacy form GC376 analogs group Improved increase increased solubility inhibitor main protease media MPro nanomolar affinity NMR physical polar protease Protease inhibitor replacement reported SARS-CoV-2 SARS-CoV-2 Mpro Structure Structure-guided design therapeutic Viral proteins [DOI] 10.1016/j.ejmech.2021.113584 [Article Type] Research article
Computational drug repurposing for the identification of SARS-CoV-2 main protease inhibitorsSARS-CoV-2 주요 프로테아제 억제제 식별을 위한 컴퓨터 약물 용도 변경Article Published on 2021-10-012022-09-11 Journal: Journal of biomolecular structure & dynamics [Category] SARS, 신약개발, [키워드] Accepted acute respiratory syndrome acute respiratory syndrome coronavirus affected Anti-SARS-CoV-2 Activity applied binding clinical trial clinical trials comparable coronavirus COVID-19 COVID-19 disease COVID-19 treatment docking docking score drug Drug repurposing DrugBank database drugs effective drug effective drugs evaluated FIVE identify inhibitor inhibitors molecular molecular docking molecular dynamics MPro nelfinavir Patient polyprotein polyproteins processing protease Protein Protein binding repurposing responsible Ritonavir SARS-CoV-2 SARS-COV-2 infection SARS-CoV-2 main protease SARS-CoV-2 Mpro SARS-CoV-2 virus screening procedure target the SARS-CoV-2 the SARS-CoV-2 virus therapy Treatment Vaccine Viral RNA Virtual screening virus [DOI] 10.1080/07391102.2020.1796805 PMC 바로가기 [Article Type] Article
Identification of a potential SARS-CoV2 inhibitor via molecular dynamics simulations and amino acid decomposition analysisArticle Published on 2021-10-012022-10-04 Journal: Journal of biomolecular structure & dynamics [Category] SARS, 신약개발, [키워드] Amino acid Analysis binding binding interaction complexes Compound conserved Contact contagious COVID-19 docking results drug effort enzyme Glu166 H-bond interaction Hydrogen bond hydrophobic identification identify in silico in silico hit inhibitor inhibitors Interaction lack less main protease MD simulation molecular molecular docking molecular dynamics Molecular dynamics simulation MPro pathogen physicochemical property provided quantum relative residue SARS-CoV2 SARS-CoV2 main protease stability therapeutic drug torsional Vaccine [DOI] 10.1080/07391102.2020.1797536 PMC 바로가기 [Article Type] Article
Virtual screening, molecular dynamics and structure-activity relationship studies to identify potent approved drugs for Covid-19 treatmentCOVID-19 치료를위한 강력한 승인 약물을 확인하기위한 가상 스크리닝, 분자 역학 및 구조-활성 관계 연구Article Published on 2021-10-012022-08-31 Journal: Journal of biomolecular structure & dynamics [Category] SARS, 신약개발, 치료제, [키워드] Accuracy active site applied approach approved approved drug approved drugs best binding energy binding energy prediction binding free energy binding site Bromocriptine candidate complexes COVID-19 COVID-19 treatment Cys145 determined by dominant drug drug design Drug screening drugs Ergotamine facilitate FDA FDA approved drug food free energies His41 hydrogen hydrogen bonding hydrophobic hydrophobic interactions identify Interaction MD simulation MD simulations MLR MM/PBSA molecular molecular docking molecular dynamics MPro Multiple linear regression offer Pattern recognition performed predicted Principal component principal component analysis protease Protein Quantitative receptor residues SAR SARS-CoV-2 SARS-CoV-2 main protease selected drug selected drugs Simeprevir similarity stability structural–activity relationship. Tadalafil the SARS-CoV-2 Treatment [DOI] 10.1080/07391102.2020.1794974 PMC 바로가기 [Article Type] Article
Fragment-based in silico design of SARS-CoV-2 main protease inhibitorsSARS-CoV-2 주요 프로테아제 억제제의 단편 기반 in silico 설계Article Published on 2021-10-012022-09-11 Journal: Chemical biology & drug design [Category] SARS, 신약개발, 치료제, [키워드] 3CLpro approach AutoDock AutoDock vina binding binding affinity binding mode binding pocket co-crystallized Compound conformation conformations coronavirus Coronavirus COVID-19 crystal structure domain Drug discovery eight fragment fragment-based drug discovery generate Glide in silico inhibitor interactions linear combination linker main protease Mpro 3CLpro MD simulation MPro multivalency. Precision protease Protein Data Bank provided SARS-CoV-2 SARS-CoV-2 main protease SARS-CoV-2 replication screened selected small molecule Small molecules starting point Structure structures suggested therapeutic strategy were used X-ray X-ray crystal structure [DOI] 10.1111/cbdd.13914 PMC 바로가기 [Article Type] Article
Identification of potential drug candidates to combat COVID-19: a structural study using the main protease (mpro) of SARS-CoV-2COVID-19 : SARS-COV-2의 주요 프로테아제 (MPRO)를 사용한 구조적 연구Article Published on 2021-10-012022-08-31 Journal: Journal of biomolecular structure & dynamics [Category] MERS, SARS, 신약개발, 치료제, [키워드] active site best calculate Cangrelor caused Cobicistat Compound computational studies conditions contrast agent Corona Corona virus COVID 19 COVID-19 COVID-19 disease database docking drug drug candidate Drug repurposing drug target drugs effective effective drug effective drugs enzyme FDA approved drug Fortovase global pandemic Gromacs health emergency HIV hour identification imperative inhibitor Iopromide majority MD simulation molecular molecular docking studies Molecular docking study MPro non-structural protein non-structural proteins outbreak pandemic performed processing protease SARS-CoV-2 SARS-CoV-2 virus stability the disease the SARS-CoV-2 virus translated treating COVID-19 Viral Viral RNA Virtual screening virus while Zinc ZINC database [DOI] 10.1080/07391102.2020.1798286 PMC 바로가기 [Article Type] Article
Investigating the binding affinity, interaction, and structure-activity-relationship of 76 prescription antiviral drugs targeting RdRp and Mpro of SARS-CoV-2SARS-COV-2의 RDRP 및 MPRO를 대상으로 76 처방 항 바이러스 약물의 결합 친화력, 상호 작용 및 구조-활성-관련을 조사Article Published on 2021-10-012022-08-31 Journal: Journal of biomolecular structure & dynamics [Category] MERS, SARS, 치료제, [키워드] active site active sites antiviral drug antiviral drugs applied binding affinity binding energy binding free energy Cobicistat complex contagious coronavirus Coronavirus replication daclatasvir docking drug drugs Ebola effective enzyme free energy generate HCV hepatitis C hepatitis C virus HIV Human Human immunodeficiency virus immunodeficiency virus in vitro in vivo Interaction MM/PBSA molecular molecular docking molecular dynamics MPro outbreak performed Precision predict Principal component principal component analysis protease protein-drug complex protein-drug complexes proteolysis Quantitative quantitative structure-activity relationship. raltegravir RdRP receptor proteins replicase polyproteins researcher RNA RNA dependent RNA polymerase RNA polymerase RNA-dependent RNA polymerase SARS-CoV-2 SARS-CoV-2 virus selected selected drug selected drugs Simeprevir strong interaction structure activity relationship the binding affinity utility virus [DOI] 10.1080/07391102.2020.1796804 PMC 바로가기 [Article Type] Article
Pimenta dioica (L.) Merr. Bioactive Constituents Exert Anti-SARS-CoV-2 and Anti-Inflammatory Activities: Molecular Docking and Dynamics, In Vitro, and In Vivo Studies피 멘타 디오카 (L.) 메르.생물 활성 성분은 항 -SARS-COV-2 및 항 염증 활성을 발휘합니다 : 분자 도킹 및 역학, 시험 관내 및 생체 내 연구Article Published on 2021-09-272022-08-31 Journal: Molecules [Category] SARS, 유전자 메커니즘, 치료제, [키워드] Pimenta Acetate acute respiratory distress anti-inflammatory agent anti-inflammatory agents anti-inflammatory effect Anti-inflammatory effects anti-SARS-CoV-2 Anti-SARS-CoV-2 Activity Anti-viral chloride chlorogenic acid Clinical studies clinical study Combination Compound compounds Constituent coronavirus disease coronavirus disease 19 COVID-19 COVID-19 patients Critical cytokine cytotoxicity docking and dynamics simulations Dynamics Effect ethyl acetate Evidence expression ferulic acid G-CSF gallic acid Genetic IL-10 IL-1β IL-2 Immunological response in vitro and in vivo studies Infection inhibitory concentration isolate lead life-threatening lung management mechanism of action mercuric chloride miRNA molecular docking MPro patients with COVID-19 performed RATs respiratory distress rutin SARS-CoV-2 SARS-CoV-2 main protease tested TNF-α Toxicity Treatment Viral viral infection were recorded [DOI] 10.3390/molecules26195844 PMC 바로가기 [Article Type] Article
Virtual Alanine Scan of the Main Protease Active Site in Severe Acute Respiratory Syndrome Coronavirus 2중증 급성 호흡기 증후군 코로나바이러스 2에서 주요 프로테아제 활성 부위의 가상 알라닌 스캔Article Published on 2021-09-112022-09-10 Journal: International Journal of Molecular Sciences [Category] SARS, 변종, [키워드] active site acute respiratory syndrome acute respiratory syndrome coronavirus acute respiratory syndrome coronavirus 2 Alanine Amino acid amino acid residue catalytic dyad changed complex configuration conformation coronavirus coronavirus 2 COVID-19 determine drug resistance drug target Effect Glu166 HIS163 inhibitor inhibitors Ligand main protease MD simulation MD simulations molecular molecular dynamics Molecular dynamics simulation MPro mutant mutant protein mutant proteins mutated Mutation performed potential therapeutic agent potential therapeutic agents protease residue respiratory SARS-CoV-2 SARS-CoV-2 Mpro severe acute respiratory syndrome Coronavirus severe acute respiratory syndrome coronavirus 2 significantly Site the SARS-CoV-2 therapeutic agents virtual alanine scan whole protein [DOI] 10.3390/ijms22189837 PMC 바로가기 [Article Type] Article