Support Vector Machine as a Supervised Learning for the Prioritization of Novel Potential SARS-CoV-2 Main Protease Inhibitors새로운 잠재적 SARS-COV-2 주요 프로테아제 억제제의 우선 순위를위한 감독 학습으로 벡터 머신을 지원합니다.Article Published on 2021-07-192022-08-31 Journal: International Journal of Molecular Sciences [Category] SARS, 신약개발, 치료제, [키워드] active against actives affected approach best binding binding interaction classification cleavage Compound compounds Consensus COVID-19 COVID-19 pandemic dataset docking docking study drugs effort enzyme evaluated FIVE helping Immunity Infection inhibitors Interaction learning machine learning main protease molecular molecular docking molecular dynamics molecular mechanisms MPro novel PDB structure polypeptide polypeptides Potential protease protease inhibitors Research responsible retrieved SARS-CoV-2 Scientific community selected stability starting submitted Support support vector machine SVM Transcription Vaccine Viral viral genome world population [DOI] 10.3390/ijms22147714 PMC 바로가기 [Article Type] Article
Strawberry and Ginger Silver Nanoparticles as Potential Inhibitors for SARS-CoV-2 Assisted by In Silico Modeling and Metabolic ProfilingArticle Published on 2021-07-062022-10-27 Journal: Antibiotics [Category] COVID-19, [키워드] AAK1 ADP AgNP AgNPs Analysis anti-SARS-CoV-2 Antiviral antiviral activity AutoDock biosynthesized carried cathepsin caused Compound conducted COVID-19 demonstrated docking study drug candidate evaluated fatty acids FIVE Fragaria ginger globe Health high stability High-resolution highest Human in silico In silico modeling indicate inhibitor inhibitory Interaction life-threatening metabolic metabolomic profiling Microscope modeling molecular molecular docking MPro MTT nanoparticle Nanoparticles Novel coronavirus overcome pandemic phosphatase PLPro Pneumonia Potential predict Profiling Protein Proteins provide responsible SARS-CoV-2 SARS-CoV-2 protein Secondary Metabolite Seven silver spectrophotometric analysis strawberry target TEM the SARS-CoV-2 Transmission Viral protein was performed were used zeta potential Zingiber [DOI] 10.3390/antibiotics10070824 PMC 바로가기 [Article Type] Article
Interaction of selected terpenoids with two SARS-CoV-2 key therapeutic targets: An in silico study through molecular docking and dynamics simulations두 개의 SARS-CoV-2 주요 치료 표적과 선택된 테르페노이드의 상호 작용: 분자 도킹 및 역학 시뮬레이션을 통한 in silico 연구Article Published on 2021-07-012022-09-11 Journal: Computers in biology and medicine [Category] SARS, 신약개발, [키워드] 3CL hydrolase ACE2 receptor Amino acid amino acid residue amino acid residues Analysis Antiviral approved drug binding catalytic dyad caused Complete Compound Computational approaches confirmation Contact contact with contrary Course COVID-19 disease docking docking score Drug repurposing effective enzyme growth hydrolase in silico in vitro in vivo inhibit inhibitors inhibitors of SARS-CoV-2 inhibitory Interaction interfere lack Limonoids molecular molecular docking molecular dynamics Molecular dynamics simulation MPro outbreak pharmacokinetic predicted profiles protease Protein provided RBD SARS-CoV-2 SARS-CoV-2 Mpro SARS-CoV-2 replication selected spike Spike protein terpenoids the spike protein therapeutic therapeutic target [DOI] 10.1016/j.compbiomed.2021.104538 PMC 바로가기 [Article Type] Article
Circadian clock modulating small molecules repurposing as inhibitors of SARS-CoV-2 M pro for pharmacological interventions in COVID-19 pandemicCOVID-19 전염병에 대한 약리학적 개입을 위한 SARS-CoV-2 M pro 억제제로 용도 변경되는 소분자를 조절하는 24시간 주기 시계Article Published on 2021-07-012022-09-11 Journal: Chronobiology international [Category] SARS, 신약개발, 치료제, [키워드] approach caused circadian clock Circadian clock-modulating molecules Coronavirus infection Coronavirus infections COVID-19 COVID-19 pandemic drug target expected health emergency inhibiting inhibitor inhibitors inhibitors of SARS-CoV-2 M pro main protease modulating MPro pandemic pharmacological intervention polyprotein Prevent protease Proteolytic processing Replication replication of SARS-CoV-2 required SARS-CoV-2 SARS-CoV-2 Mpro SARS-CoV-2 replication small molecule Spread SRT2183 targeted therapy targeting the SARS-CoV-2 Therapeutics Transcription Treatment Viral RNA [DOI] 10.1080/07420528.2021.1903027 PMC 바로가기 [Article Type] Article
Benchmarking the Ability of Common Docking Programs to Correctly Reproduce and Score Binding Modes in SARS-CoV-2 Protease MproSARS-CoV-2 Protease Mpro에서 결합 모드를 올바르게 재현하고 점수를 매기는 일반적인 도킹 프로그램의 능력 벤치마킹Article Published on 2021-06-282022-09-11 Journal: Journal of Chemical Information and Modeling [Category] SARS, 치료제, [키워드] Ability advance AutoDock AutoDock vina Benchmarking benefit binding binding mode Care common comprehensive strategy conjunction conserved coronavirus coronavirus SARS-CoV-2 COVID-19 crystal structure crystal structures deviation docking docking method drug target drugs targeting enzyme free energy Glide homolog identify in silico knowledge Ligand lowest M pro mode MPro predict Program protease root Root-mean-square deviation SARS-CoV-2 score tested Virtual screening [DOI] 10.1021/acs.jcim.1c00263 PMC 바로가기 [Article Type] Article
SARS-CoV-2: Origin, Evolution, and Targeting InhibitionSARS-CoV-2: 기원, 진화 및 표적 억제Review Published on 2021-06-172022-09-11 Journal: Frontiers in Cellular and Infection Microbiology [Category] MERS, SARS, 변종, 진단, [키워드] (RdRp ACE2 acute respiratory diseases acute respiratory syndrome acute respiratory syndrome coronavirus Analysis analyzed angiotensin angiotensin converting enzyme antibodies antibody bind carried caused China comparison complex structure coronavirus coronavirus disease Coronavirus disease 2019 COVID-19 D614G described drug effective enzyme Evolution help host cell in viral Infection inhibit inhibition inhibitor Invasion involved mechanism MPro mutant Neutralizing antibodies neutralizing antibody non-structural proteins origin outbreak pandemic pathogenic pathogenic mechanism physiological protease Protein proteolytic RdRP receptor recognize Replication respiratory respiratory diseases responsible RNA-dependent RNA polymerase S protein SARS-CoV-2 second wave severe acute respiratory syndrome Coronavirus severe acute respiratory syndrome coronavirus 2 small molecule small molecule inhibitor Small molecule inhibitors Spread Structure targeting targeting inhibition therapeutic target transcription processes Viral viral genome replication viral invasion Viral RNA Wuhan [DOI] 10.3389/fcimb.2021.676451 PMC 바로가기 [Article Type] Review
Bioactive Polyphenolic Compounds Showing Strong Antiviral Activities against Severe Acute Respiratory Syndrome Coronavirus 2Article Published on 2021-06-152022-10-28 Journal: Pathogens [Category] COVID-19, [키워드] activity Antiviral antiviral activity carried clinical study Compound compounds coronavirus 2 COVID-19 Curcumin determine early stage Effectiveness Evidence FDA-approved drug hesperidin Hydroxychloroquine in silico in vitro infections inhibited inhibitors mechanism of action molecular docking Molecular docking study MPro pharmacological protease quercetin receptors respiratory SARS-CoV-2 SARS-CoV-2 Mpro SARS-CoV-2 spike significantly Strong tested therapeutic targeting these compound VERO E6 cells viral infection virucidal virus replication [DOI] 10.3390/pathogens10060758 PMC 바로가기 [Article Type] Article
Virtual screenings of the bioactive constituents of tea, prickly chaff, catechu, lemon, black pepper, and synthetic compounds with the main protease (Mpro) and human angiotensin-converting enzyme 2 (ACE 2) of SARS-CoV-2Research Published on 2021-06-152022-10-31 Journal: Future Journal of Pharmaceutical Sciences [Category] COVID-19, [키워드] 1R42 ACE Analysis angiotensin-converting enzyme 2 approach binding affinity Compound COVID-19 Discovery Studio docking score drug targets enzyme Enzymes FIVE Google highest human Angiotensin-converting enzyme inhibit kaempferol Ligand ligands molecular docking Molecular docking study MPro Mutation performed Probability protease Protein Result SARS-CoV-2 scored Screening selected the binding affinity theaflavin therapy Treatment UCSF Chimera virus website [DOI] 10.1186/s43094-021-00275-7 PMC 바로가기 [Article Type] Research
Phycobilins as Potent Food Bioactive Broad-Spectrum Inhibitors Against Proteases of SARS-CoV-2 and Other Coronaviruses: A Preliminary StudyMicrobiology Published on 2021-06-102022-10-31 Journal: Frontiers in Microbiology [Category] COVID-19, [키워드] Against Antiviral Antiviral compound approach approaches binding affinity broad-spectrum inhibitors coronavirus Coronaviruses CoV COVID-19 COVID-19 pandemic CoVs disease effective enzyme Evolution food food bioactive constituents in silico in vitro inhibitor M pro main protease MERS MPro mutant mutant strain Other pandemic coronavirus Papain-like protease Phycobilin PLPro potent protease Proteases reduce Research SARS-CoV-2 therapeutic drug trials United Kingdom Vaccine [DOI] 10.3389/fmicb.2021.645713 PMC 바로가기 [Article Type] Microbiology
Using integrated computational approaches to identify safe and rapid treatment for SARS-CoV-2Article Published on 2021-06-012022-10-04 Journal: Journal of biomolecular structure & dynamics [Category] SARS, 신약개발, [키워드] binding energy binding pocket binding site can be used computational approach conducted coronavirus covalent bond covalent docking Cys145 docking drug Drug repurposing effective Effectiveness evaluate facilitate FDA approved drug Gromacs highest identify in silico MD simulation medication Molecular dynamics simulation MPro oseltamivir PCA provide Remdesivir Ritonavir Safe SARS-CoV-2 SARS-CoV-2 main protease SARS-CoV-2 Mpro stability submitted therapy Treatment Wuhan, China [DOI] 10.1080/07391102.2020.1764392 PMC 바로가기 [Article Type] Article