Cuspareine as alkaloid against COVID-19 designed with ionic liquids: DFT and docking molecular approaches이온성 액체로 설계된 COVID-19에 대한 알칼로이드로서의 쿠스파레인: DFT 및 도킹 분자 접근법Article Published on 2022-06-012022-09-11 Journal: Journal of photochemistry and photobiology. B, Bio [Category] 치료제, [키워드] addition alkaloid Antiviral antiviral agent approach binding energy calculated can be used cation COVID-19 Cuspareine density Density functional theory docking Docking molecular functional highest Interaction introduced investigated involved Ionic liquids molecular molecular docking molecular docking studies Molecular docking study parameters protease reactivity residue Result solubility thermodynamic Treatment treatment of COVID-19 was performed water [DOI] 10.1016/j.jphotobiol.2022.112447 PMC 바로가기 [Article Type] Article
Interference of Chaga mushroom terpenoids with the attachment of SARS-CoV-2; in silico perspectiveSARS-CoV-2의 부착으로 차가버섯 테르페노이드의 간섭; 실리코 관점에서Article Published on 2022-06-012022-09-11 Journal: Computers in biology and medicine [Category] COVID19(2023년), SARS, 변종, 신약개발, [키워드] 501.V2 affinities approach binding affinities binding affinity binding energy can be used cancer cell Cancer cells Chaga terpenoids compounds COVID-19 domain drug finding Glucose GRP78 host cell host cell receptor HSPA5 in silico in vivo in-silico inhibitor interfere Interference investigator MM-GBSA molecular docking molecular dynamics Molecular dynamics simulation molecular dynamics simulations NAMD pandemic peptide performed Perspective Protein receptor receptors Recognition reported Result SARS-CoV-2 SARS-CoV-2 receptor targeting terpenoid tested the binding affinity the SARS-CoV-2 therapeutic variants variants of SARS-CoV-2 was tested [DOI] 10.1016/j.compbiomed.2022.105478 PMC 바로가기 [Article Type] Article
Design, synthesis and docking study of Vortioxetine derivatives as a SARS-CoV-2 main protease inhibitorSARS-CoV-2 주요 프로테아제 억제제로서의 보티옥세틴 유도체의 설계, 합성 및 도킹 연구Article Published on 2022-06-012022-09-11 Journal: Daru : journal of Faculty of Pharmacy, Tehran Univ [Category] COVID19(2023년), SARS, 치료제, [키워드] Amino acid amino acid residue analyzed anti-depressant approved aryl benzyl binding efficiency binding energy binding pocket Carbamate COVID-19 COVID-19 treatment derivative docking score docking scores docking study drug Efficacy EUA in vitro inhibitor Interaction M pro main protease N-terminal predicted protease Remdesivir reported SARS-CoV-2 SARS-CoV-2 main protease Treatment vortioxetine Vortioxetine. [DOI] 10.1007/s40199-022-00441-z PMC 바로가기 [Article Type] Article
Discovery of new drug indications for COVID-19: A drug repurposing approachCOVID-19에 대한 신약 적응증의 발견: 약물 용도 변경 접근Article Published on 2022-05-242022-09-11 Journal: PLoS ONE [Category] COVID19(2023년), SARS, 신약개발, 진단, 치료제, [키워드] addition adopted Analysis anti-SARS-CoV-2 antiviral activity approach approved Baricitinib benefit binding energy calculated candidate drugs carried caused Cluster cluster analysis Clustering Combination Compound coronavirus demonstrated Dexamethasone docking result docking results docking study Doxorubicin drug drugs effective embedding Final generate generic drugs Health help in-silico In-vitro indication Interaction likelihood measure optics Ordering outbreak outlier performed Point PubChem public health Remdesivir Research Safety measures SARS-CoV-2 similarity stochastic Structure suggested Symptom Target genes therapy unique utility [DOI] 10.1371/journal.pone.0267095 PMC 바로가기 [Article Type] Article
Indole alkaloids as potential candidates against COVID-19: an in silico studyCOVID-19에 대한 잠재적 후보로서의 인돌 알칼로이드: 실리코 연구Article Published on 2022-05-112022-09-11 Journal: Journal of molecular modeling [Category] COVID19(2023년), SARS, 치료제, [키워드] active site analyses antiviral agent Antiviral agents applied binding energy binding free energy calculation candidate classical Compound COVID-19 docking docking process effective drug effective drugs effort enzyme free energy Human identify IMPROVE in silico in viral indole Indole alkaloids inhibitor Interaction ligands M pro MM-PBSA molecular molecular dynamic simulations pandemic plant protease Replication SARS-CoV-2 SARS-CoV-2 main protease SARS-CoV-2 main protease inhibitor selected Side effects survival the SARS-CoV-2 therapeutic option therapeutic options therapeutic target Transcription treat Treatment treatment of COVID-19 viral replication Virtual screening was performed [DOI] 10.1007/s00894-022-05137-4 PMC 바로가기 [Article Type] Article
Conducting the RBD of SARS-CoV-2 Omicron Variant with Phytoconstituents from Euphorbia dendroides to Repudiate the Binding of Spike Glycoprotein Using Computational Molecular Search and Simulation Approach전산 분자 검색 및 시뮬레이션 접근 방식을 사용하여 스파이크 당단백질의 결합을 거부하기 위해 Euphorbia dendroides의 식물 구성 요소로 SARS-CoV-2 오미크론 변이체의 RBD 수행Article Published on 2022-05-042022-09-11 Journal: Molecules [Category] COVID19(2023년), SARS, 변종, 진단, [키워드] addition Awareness B.1.1.529 binding binding energy Compound compounds Conducting contribute coronavirus COVID-19 determine Euphorbia Euphorbia dendroides exhibited FIVE flavonoids glucuronide inhibitors investigated MM/PBSA molecular molecular docking molecular dynamics Molecular dynamics simulation molecular dynamics simulations Molecular mechanics natural new SARS-CoV-2 omicron oral bioavailability outbreak performed Prevalence protocol protocols quercetin raised RBD Receptor-binding domain SARS-CoV-2 SARS-CoV-2 Omicron screened Simulation spike Spread surface area the RBD the receptor-binding domain the SARS-CoV-2 therapeutic variant [DOI] 10.3390/molecules27092929 PMC 바로가기 [Article Type] Article
Computational prediction of potential inhibitors for SARS-COV-2 main protease based on machine learning, docking, MM-PBSA calculations, and metadynamics기계 학습, 도킹, MM-PBSA 계산 및 메타역학을 기반으로 한 SARS-COV-2 주요 프로테아제에 대한 잠재적 억제제의 컴퓨터 예측Article Published on 2022-04-222022-09-11 Journal: PLoS ONE [Category] COVID19(2023년), SARS, 신약개발, 치료기술, 치료제, [키워드] alternative ambenonium approach approved binding energy calculated CHARMM complex Compound compounds COVID-19 dataset described detect Diseases docking docking experiment drug emerging disease enrichment Factor FDA highlighting Histamine histamine receptor HIV-1 reverse transcriptase house inhibit inhibitor input Interaction knowledge lack Metadynamics Mitigation molecules MPro output PDB predict protease Protein protein targets rates of infection receptor researcher reverse transcriptase SARS-CoV-2 main protease SARS-CoV-2 Mpro scored Serotonin strong interaction the epidemic time-consuming Treatment [DOI] 10.1371/journal.pone.0267471 PMC 바로가기 [Article Type] Article
Docking Analysis of Some Bioactive Compounds from Traditional Plants against SARS-CoV-2 Target ProteinsSARS-CoV-2 표적 단백질에 대한 전통적인 식물의 일부 생리 활성 화합물의 도킹 분석Article Published on 2022-04-202022-09-11 Journal: Molecules [Category] COVID19(2023년), SARS, 치료제, [키워드] Absorption binding affinity binding energy binding site bioactive compounds caffeic acid Cepharanthine Chimera Compound COVID-19 COVID-19 patients Curcumin cytochrome P450 Cytochrome P450 enzymes demonstrated docked drug-likeness exhibited Express expressed flavin global pandemic inhibited inhibiting inhibitor inhibitors inhibitory effect introduced Ligand ligands Medicine molecular molecular docking Multidrug resistance Papain Papain-like protease pharmacokinetic plant plants PLPro predicted prediction protease Protein protocol Quinine RdRP required Research Result RNA RNA dependent RNA polymerase RNA polymerase rule S-protein SARS-CoV-2 Spike protein suggested target target protein target proteins tested the disease theaflavin these compound these compounds Traditional traditional plants. treating COVID-19 patient Treatment viral spike protein Withaferin A [DOI] 10.3390/molecules27092662 PMC 바로가기 [Article Type] Article
Computer Simulations and Network-Based Profiling of Binding and Allosteric Interactions of SARS-CoV-2 Spike Variant Complexes and the Host Receptor: Dissecting the Mechanistic Effects of the Delta and Omicron MutationsSARS-CoV-2 스파이크 변이체 복합체와 숙주 수용체의 결합 및 알로스테릭 상호작용에 대한 컴퓨터 시뮬레이션 및 네트워크 기반 프로파일링: 델타 및 오미크론 돌연변이의 기계적 효과 분석Article Published on 2022-04-152022-09-11 Journal: International Journal of Molecular Sciences [Category] COVID19(2023년), SARS, 변종, [키워드] ACE2 ACE2 complexes ACE2 host receptor allosteric communications analyses angiotensin Angiotensin-converting enzyme angiotensin-converting enzyme 2 binding binding energetics binding energy binding interaction Community Community network complexes computer constellation contribute Critical Delta Effect energetics Epitopes escape mutants examined functional generate Host host receptor hotspot identify immune evasion integrity Interaction interactions Local MD simulation modulate molecular molecular dynamics Mutation mutational scanning N501Y network analysis omicron Omicron variants plasticity Profiling RBD-ACE2 residue responsible S protein S-RBD SARS-CoV-2 SARS-CoV-2 S protein SARS-CoV-2 spike SARS-CoV-2 spike protein sensitivity signal transmission. Simulation spike Spike protein the RBD the SARS-CoV-2 Transmissibility Transmission variant variants virus [DOI] 10.3390/ijms23084376 PMC 바로가기 [Article Type] Article
An in-silico analysis of ivermectin interaction with potential SARS-CoV-2 targets and host nuclear importin α잠재적인 SARS-CoV-2 표적 및 숙주 핵 임포틴 α와의 이버멕틴 상호작용에 대한 인-실리코 분석Article Published on 2022-04-012022-09-11 Journal: Journal of biomolecular structure & dynamics [Category] COVID19(2023년), SARS, 치료제, [키워드] accounted Analysis antiparasitic Antiviral agents assist AutoDock AutoDock vina binding binding energy complex complexes COVID-19 deviation docked docking drug target drugs exhibited fluctuation Host in vitro in-silico inhibitory interacting residue Interaction Ivermectin mechanism of action moderate molecular molecular docking molecular dynamics Molecular dynamics simulation Molecular mechanics NLS non-structural protein Nsp9 nuclear nuclear localization signal Protein protein-ligand root SARS-CoV-2 SARS-CoV-2 replication surface area target targets trajectory viral infections with COVID-19 [DOI] 10.1080/07391102.2020.1841028 PMC 바로가기 [Article Type] Article