In Silico Studies of Some Isoflavonoids as Potential Candidates against COVID-19 Targeting Human ACE2 (hACE2) and Viral Main Protease (M pro )Article Published on 2021-05-102022-10-30 Journal: Molecules [Category] COVID-19, [키워드] ACE2 acute respiratory syndrome affinity Anti-SARS-CoV-2 Activity antiviral activity binding energy binding mode candidate carried caused China co-crystallized Compound coronavirus COVID-19 disease docking result drug-likeness examined hACE2 Human human ACE2 in silico Interaction Isoflavonoid isoflavonoids Ligand M pro main protease molecular docking Molecular docking study pandemic Physicochemical properties Potential reported SARS-CoV-2 specific treatment targeting Toxicity unique WHO widespread [DOI] 10.3390/molecules26092806 PMC 바로가기 [Article Type] Article
Phytochemical Moieties From Indian Traditional Medicine for Targeting Dual Hotspots on SARS-CoV-2 Spike Protein: An Integrative in-silico ApproachMedicine Published on 2021-05-072022-10-31 Journal: Frontiers in Medicine [Category] COVID-19, [키워드] ACE2 binding ACE2 receptor Anti-viral antivirals bind binding affinity binding energy binding free energy complex Compound compounds COVID-19 Curcuma docking drug design Drug discovery Dynamics eight glycosylation glycosylation site Host hotspot immunomodulatory impair in silico in-silico Infection Interaction intermolecular interaction Invasion Medicine moiety molecular dynamics phytochemical plant Protein RBD respiratory disorders SARS-CoV-2 SARS-COV-2 infection screened spike Spike protein spike-ACE2 stability subsequent Syzygium targeting the binding affinity these compound Traditional Traditional medicine Treatment Virologist [DOI] 10.3389/fmed.2021.672629 PMC 바로가기 [Article Type] Medicine
Peptide-like and small-molecule inhibitors against Covid-19Covid-19에 대한 펩티드 유사 및 소분자 억제제Article Published on 2021-05-012022-09-11 Journal: Journal of biomolecular structure & dynamics [Category] SARS, 신약개발, 치료제, [키워드] approach approved drugs binding energy binding site carried clinical trials co-crystallized Cobicistat Compound coronavirus disease COVID-19 darunavir database dead disease docked docking docking score docking scores drug Drug repurposing FDA approved drug FDA approved Drugs globe identify in-silico individual inhibitor Interaction interactions Ligand Lopinavir MD simulation MD simulations molecular dynamics Molecular mechanics molecules PDB PDB structure performed positive Potential Protease inhibitor protease inhibitors Protein Protein Data Bank reported Ritonavir SARS-CoV-2 screened Screening selected stability Structure surface area the disease Virtual screening Zinc ZINC database [DOI] 10.1080/07391102.2020.1757510 PMC 바로가기 [Article Type] Article
Computational Identification of Potential Anti-Inflammatory Natural Compounds Targeting the p38 Mitogen-Activated Protein Kinase (MAPK): Implications for COVID-19-Induced Cytokine StormArticle Published on 2021-04-292022-10-28 Journal: Biomolecules [Category] COVID-19, MERS, [키워드] Activation aggregation Anti-inflammatory anti-inflammatory activity anti-inflammatory compounds Antiviral AUC AutoDock binding energy characteristic China Compound Concentration coronavirus coronavirus disease COVID-19 Critical Cytokine storm elevated elicit exhibit exhibited greater identification identify immunosuppressive in vitro Inflammation inhibitor inhibitors inhibitory kinase kinase inhibitors MAPK mitigate molecular molecular docking Molecular dynamics simulation natural natural products p38 MAPK Patient PDB ID pharmacological Platelet platelet activation Potential predicted pro-inflammatory cytokine pro-inflammatory cytokines profile receptor reported residue ROC screened storm targeting the cytokine storm therapeutic target Toxicity with COVID-19 X-ray [DOI] 10.3390/biom11050653 PMC 바로가기 [Article Type] Article
A molecular dynamics simulation study of the ACE2 receptor with screened natural inhibitors to identify novel drug candidate against COVID-19Bioinformatics Published on 2021-04-232022-10-28 Journal: PeerJ [Category] COVID-19, [키워드] 3D structure ACE2 ACE2 receptor ACE2 receptor protein activate anti-viral activity binding affinity binding energy binding site Bioactivity Compound COVID-19 drug drug candidate Drug discovery drug-likeness evaluate H-bond Health human Angiotensin-converting enzyme identify in silico inhibitor Interaction Ligand lowest MD simulation molecular docking Molecular dynamics simulation molecular interaction natural compounds novel objective outbreak pathway pharmacological PROCHECK receptor receptor binding site respiratory Result SARS-CoV-2 screened stability Synthetic compounds the SARS-CoV-2 therapeutic therapeutic intervention Treatment Vaccine Virtual screening virus was performed [DOI] 10.7717/peerj.11171 PMC 바로가기 [Article Type] Bioinformatics
Arthropod Ectoparasites Have Potential to Bind SARS-CoV-2 via ACEArticle Published on 2021-04-192022-10-28 Journal: Viruses [Category] COVID-19, MERS, SARS, [키워드] ACE ACE2 Analysis Arthropod bind binding energy build complex COVID-19 Ectoparasite experimental evidence good quality hosts human Ace2 protein Impact in silico Infection Interaction Mutation organism parasite performed Potential predicted Protein Proteins question raising risk SARS-CoV-2 sequence similarity spike Spike protein stability structural bioinformatics the SARS-CoV-2 Transmission vector virus [DOI] 10.3390/v13040708 PMC 바로가기 [Article Type] Article
Molecular structure, NBO analysis of the hydrogen-bonded interactions, spectroscopic (FT-IR, FT-Raman), drug likeness and molecular docking of the novel anti COVID-2 molecule (2E)-N-methyl-2-[(4-oxo-4H-chromen-3-yl)methylidene]-hydrazinecarbothioamide (Dimer) – quantum chemical approach분자 구조, 수소 결합 상호 작용의 NBO 분석, 분광(FT-IR, FT-Raman), 새로운 항 COVID-2 분자(2E)-N-메틸-2-[(4- 옥소-4H-크로멘-3-일)메틸리덴]-히드라진카르보티오아미드(이량체) - 양자 화학적 접근Article Published on 2021-04-152022-08-31 Journal: Spectrochimica acta. Part A, Molecular and biomole [Category] SARS, 치료제, [키워드] (2E)-N-methyl-2-[(4-oxo-4H-chromen-3-yl)methylidene]-hydrazinecarbothioamide Absorption Analysis analyzed Antiviral approach binding energy carried chromone cysteine density Density functional theory difference dimer distribution distributions docking drug excretion FIVE Fourier transform Frequency FT-IR and Raman spectra functional histidine hydrogen Hyperconjugation Hyperconjugation-Rehybridization idea inhibiting Interaction interactions intermolecular contact intermolecular contacts intermolecular hydrogen bond intermolecular interaction investigated metabolism molecular docking pharmacokinetic potential energy Prospective SARS-CoV-2 protease SARS-CoV-2 protein SARS-COVID-19. side chain Simulation Substitution Toxicity [DOI] 10.1016/j.saa.2020.119388 PMC 바로가기 [Article Type] Article
Molecular Simulation-Based Investigation of Highly Potent Natural Products to Abrogate Formation of the nsp10–nsp16 Complex of SARS-CoV-2SARS-CoV-2의 nsp10–nsp16 복합체 형성을 폐지하기 위한 매우 강력한 천연물에 대한 분자 시뮬레이션 기반 조사Article Published on 2021-04-142022-09-10 Journal: Biomolecules [Category] SARS, 치료기술, 치료제, [키워드] addition African antiviral drugs best binding affinity binding energy calculated complex Compound compounds conformational database demonstrated disrupt drug interaction Drug interactions feature Formation functional genkwanin inhibit innate immune system Interaction Interface residues investigation life cycle molecular molecular dynamic simulation molecular dynamics Molecular mechanics molecules mRNA natural natural product non-structural protein North nsp10 nsp10–nsp16 complex path potent product risk SARS-CoV-2 SARS-CoV-2 life cycle screened selected Side effects stability stable complex surface area Viral [DOI] 10.3390/biom11040573 PMC 바로가기 [Article Type] Article
Inhibition of SARS-CoV-2 3CL M pro by Natural and Synthetic Inhibitors: Potential Implication for Vaccine Production Against COVID-19Molecular Biosciences Published on 2021-04-122022-10-31 Journal: Frontiers in Molecular Biosciences [Category] COVID-19, [키워드] 2S albumin 3CL Against albumin Analysis AutoDock binding energy carried catalytic function COVID-19 decrease dependent on dimeric docking domain domain III effective enzyme flocculating proteins include indicate inhibition inhibitor inhibitors M pro main proteinase or 3CL Mpro Moringa oleifera natural pandemic Potential producing Production Protein proteinase reduce restrict SARS-CoV-2 specific treatment Spread Suramin synthetic temperature the SARS-CoV-2 Treatment Vaccine virus [DOI] 10.3389/fmolb.2021.640819 PMC 바로가기 [Article Type] Molecular Biosciences
In Silico Mining of Terpenes from Red-Sea Invertebrates for SARS-CoV-2 Main Protease (M pro ) InhibitorsArticle Published on 2021-04-052022-10-30 Journal: Molecules [Category] COVID-19, MERS, SARS, [키워드] acute respiratory syndrome addition analyses antiviral medication BCL2L1 binding binding affinity binding energy biochemical component coronavirus COVID-19 COVID-19 pandemic cytokine death demonstrated Diseases Drug discovery ecosystem enrichment analysis greater Human immunodeficiency virus identify IL2 in silico in vitro in vivo infections inhibitor inhibitors Interaction interactions invertebrate M pro marine natural products metabolite molecular molecular docking molecular dynamics performed protease Protease inhibitor reported SARS-CoV-2 SARS-CoV-2 main protease screened Signaling stability terpene the SARS-CoV-2 treat Virtual drug screening [DOI] 10.3390/molecules26072082 PMC 바로가기 [Article Type] Article