Activity of phytochemical constituents of Curcuma longa (turmeric) and Andrographis paniculata against coronavirus (COVID-19): an in silico approachResearch Published on 2020-10-162022-10-31 Journal: Future Journal of Pharmaceutical Sciences [Category] COVID-19, [키워드] Curcuma longa (turmeric) activity affected Andrographis paniculata binding binding energy binding mode calculated China Compound coronavirus Coronavirus (COVID-19) coronavirus disease COVID-19 Curcuma docking result Docking studies drug exhibited Glide Hydroxychloroquine in silico in silico Approach Interaction life-threatening Ligand ligands MM-GBSA Molecular docking study PDB ID performed protease Remdesivir residue Result SARS CoV-2 significantly significantly more Spread treatments for COVID-19 Vaccine viral disease was performed [DOI] 10.1186/s43094-020-00126-x PMC 바로가기 [Article Type] Research
Anti-HCV and anti-malaria agent, potential candidates to repurpose for coronavirus infection: Virtual screening, molecular docking, and molecular dynamics simulation studyResearch article Published on 2020-10-012022-10-05 Journal: Life sciences [Category] SARS, 신약개발, [키워드] ADME antimalarial antiviral property applied approach approved drug binding energy binding pocket calculated candidate Combination coronavirus Coronavirus disease 2019 COVID-19 dataset disease docking docking result drug candidate FDA approved drug feature hepatitis C identify indicate lack Ligand molecular docking Molecular dynamics simulation Prevalence protease Protease inhibitor Protein released repurpose researcher SARS-CoV-2 selected Significance Simeprevir small molecule inhibitor stability Transmission Treatment Virtual screening virus were used widespread Wuhan, China ZINC database [DOI] 10.1016/j.lfs.2020.118205 [Article Type] Research article
Alkaloids from Cryptolepis sanguinolenta as Potential Inhibitors of SARS-CoV-2 Viral Proteins: An In Silico StudyResearch Article Published on 2020-09-222022-10-27 Journal: BioMed Research International [Category] COVID-19, [키워드] absence acute respiratory syndrome addition alkaloid approved binding binding energy catastrophic caused claimed complex Compound coronavirus Culture disease docking drug drugs evaluate exhibited global pandemic Health In silico methods inhibit inhibitory investigated molecular New Potential protease Protein protein-ligand Proteins required Result RNA-dependent RNA polymerase SARS-CoV-2 stability Viral protein Virus Disease was used widespread [DOI] 10.1155/2020/5324560 PMC 바로가기 [Article Type] Research Article
Alkaloids from Cryptolepis sanguinolenta as Potential Inhibitors of SARS-CoV-2 Viral Proteins: An In Silico StudyResearch Article Published on 2020-09-222022-10-27 Journal: BioMed Research International [Category] Coronavirus, COVID-19, MERS, SARS, [키워드] absence acute respiratory syndrome addition alkaloid approved binding binding energy catastrophic caused claimed complex Compound coronavirus Culture disease docking drug drugs evaluate exhibited global pandemic Health In silico methods inhibit inhibitory investigated molecular New Potential protease Protein protein-ligand Proteins required Result RNA-dependent RNA polymerase SARS-CoV-2 stability Viral protein Virus Disease was used widespread [DOI] 10.1155/2020/5324560 PMC 바로가기 [Article Type] Research Article
Identifying Effective Antiviral Drugs Against SARS-CoV-2 by Drug Repositioning Through Virus-Drug Association Prediction바이러스-약물 연관성 예측을 통한 약물 재배치로 SARS-CoV-2에 대한 효과적인 항바이러스 약물 식별Genetics Published on 2020-09-162022-08-13 Journal: Frontiers in Genetics [Category] 유전자 메커니즘, [키워드] ACE2 addition Against angiotensin antiviral drug antiviral drugs association AUC best binding energy bipartite bipartite local model chemical structures Chloroquine Classifier clinical trial clinical trials Complete coronavirus death drug drug repositioning drugs effective antiviral treatment FIVE FK506 followed by genome sequence human Angiotensin-converting enzyme Human angiotensin-converting enzyme 2 identify identifying infected case information Local molecular mycophenolic acid neighbor association information New coronavirus over predicted prediction Prevent regularized least square Remdesivir reported repositioning ribavirin RLS SARS-CoV-2 Spike protein Structure suggested supported the spike protein VDA VDA identification model VDA-RLSBN VDAs virus virus-drug association viruses [DOI] 10.3389/fgene.2020.577387 PMC 바로가기 [Article Type] Genetics
In Silico Identification of Potential Natural Product Inhibitors of Human Proteases Key to SARS-CoV-2 InfectionArticle Published on 2020-08-222022-10-30 Journal: Molecules [Category] COVID-19, MERS, [키워드] Anti-inflammatory Antiviral approved drug AutoDock binding energy binding site cathepsin L clinical trial complexes country COVID-19 death docked entry of SARS-CoV-2 filtered host cell Human identification identify in vitro in vivo inhibitor inhibitors of TMPRSS2 Interaction Ligand molecular molecular docking molecular dynamics natural non-covalent interactions performed Phytochemical inhibitors plant plants Potential produced product protease Proteases Protein protein-ligand recent residue responsible SARS-CoV-2 SARS-COV-2 infection shown specificity spread to stability target proteases TMPRSS2 treat Vaccine Virtual screening was used were used [DOI] 10.3390/molecules25173822 PMC 바로가기 [Article Type] Article
Hesperidin and SARS-CoV-2: New Light on the Healthy Function of Citrus FruitsReview Published on 2020-08-132022-10-28 Journal: The Cochrane database of systematic reviews [Category] COVID-19, [키워드] Citrus sinensis acute respiratory syndrome antiviral action applied approach bind binding energy caused Cell Citrus citrus fruits complex component Computational methods coronavirus Coronavirus disease 2019 COVID-19 Diseases dose Effect effective Efficacy epidemiological food fruit function Health hesperidin immune system Infection Inflammation Laboratory LIGHT modulating New oxidative stress oxygen free radical potential benefit pp1a protease Protein researchers responsible Ritonavir SARS-CoV-2 Support sweet orange triggered viral disease viral replication virus virus and oxidative stress virus infection Vitamin C [DOI] 10.3390/antiox9080742 PMC 바로가기 [Article Type] Review
Vaccine Design from the Ensemble of Surface Glycoprotein Epitopes of SARS-CoV-2: An Immunoinformatics ApproachArticle Published on 2020-07-282022-10-28 Journal: Vaccines [Category] COVID-19, [키워드] acute respiratory syndrome allergenicity antibody production antigenicity B-cell binding energy booster dose complex coronavirus coronavirus disease COVID-19 docked downstream elicit Epitopes FIVE IEDB immune response immune system induce Interaction molecular docking Multi-epitope vaccine multi-epitopes overlapped pathway peptide-based physiochemical properties Pneumonia predicted pro-inflammatory cytokine RMSF SARS-CoV-2 selected surface T-cell epitope the vaccine TLR TLR4 TLR7 TLR8 Vaccine vaccine candidate vaccine construct virus was done [DOI] 10.3390/vaccines8030423 PMC 바로가기 [Article Type] Article
In silico identification of potential inhibitors of key SARS-CoV-2 3CL hydrolase (Mpro) via molecular docking, MMGBSA predictive binding energy calculations, and molecular dynamics simulation분자 도킹, MMGBSA 예측 결합 에너지 계산 및 분자 역학 시뮬레이션을 통한 주요 SARS-CoV-2 3CL 가수분해효소(Mpro)의 잠재적 억제제의 실리코 식별Research Article Published on 2020-07-242022-08-13 Journal: PLoS ONE [Category] Biochemistry, COVID-19, MERS, SARS, [키워드] 3CL hydrolase 6LU7 analyzed antiviral drug binding binding energy Biological center Chemical complex Compound compounds Course Critical crystal structure develop docking docking scores drug therapy Dynamics effective effort exhibited highest house hydrolase in silico in viral incidence inhibitor inhibitors of SARS-CoV-2 Karachi Ligand medical emergency molecular molecular docking molecular dynamics Molecular dynamics simulation MPro nine novel corona virus PDB PDB ID predicted Predictive protease Protease inhibitor Replication reported SARS-CoV-2 SARS-CoV-2 main protease screened simulation studies stability the disease the vaccine therapy Treatment university Viral viral replication while [DOI] 10.1371/journal.pone.0235030 PMC 바로가기 [Article Type] Research Article
Identification of SARS-CoV-2 Cell Entry Inhibitors by Drug Repurposing Using in silico Structure-Based Virtual Screening ApproachImmunology Published on 2020-07-102022-11-01 Journal: Frontiers in Immunology [Category] COVID-19, MERS, SARS, [키워드] ACE2 ACE2 receptor Acetate analyzed anti-inflammatory agents anti-SARS-CoV-2 antiviral drugs approach approved assist binding binding energy binding mode cellular contagious COVID-19 drug drug-repurposing effective Efficiency enzyme FDA host cell host cell receptor identification in silico in vivo inhibiting Lung inflammation molecular docking molecular interaction motif pandemic pathogenic receptor Receptor binding domain receptor binding site Receptor-binding domain repurposing RNA viruses S-protein S-RBD SARS-coronavirus SARS-CoV-2 Screening spike glycoprotein Spike protein Spread targets therapeutic target viral surface Virtual screening virus was used WHO World Health Organization [DOI] 10.3389/fimmu.2020.01664 PMC 바로가기 [Article Type] Immunology