Repurposing of the herbal formulations: molecular docking and molecular dynamics simulation studies to validate the efficacy of phytocompounds against SARS-CoV-2 proteinsArticle Published on 2022-11-012022-11-16 Journal: Journal of biomolecular structure & dynamics [Category] SARS, 신약개발, [키워드] Analysis binding affinity can be used Casuarinin Compound Corilagin COVID-19 docking result effective Efficacy evaluate function Herbal in silico Interaction investigated involved Ligand liquorice MD simulation molecular docking molecular dynamics Molecular dynamics simulation New polyherbal formulations Protein Proteins receptor receptor proteins Replication repurposing Result SARS-CoV-2 SARS-CoV-2 protein scored stability suggested the SARS-CoV-2 Traditional medicine Transcription Treatment Trial validation virus was performed [DOI] 10.1080/07391102.2021.1922095 PMC 바로가기
Crystallographic study, biological assessment and POM/Docking studies of pyrazoles-sulfonamide hybrids (PSH): Identification of a combined Antibacterial/Antiviral pharmacophore sites leading to in-silico screening the anti-Covid-19 activityResearch article Published on 2022-11-012022-10-05 Journal: Journal of Molecular Structure [Category] 치료제, [키워드] acting activities addition Antimicrobial/Antioxidant bioactivity antioxidant Antiviral approach Bioavailability bioinformatics Compound compounds Delta derivative docking result docking study enzyme evaluated exhibited Free radicals identification Identification of the pharmacophore sites in vitro in-silico information Interaction microorganisms mutants NMR omicron Osiris pathogenic microorganism Petra Petra/Osiris/Molinspiration (POM) analyses pharmacophores PROTECT provided pyrazole Pyrazole Linked Sulfonamide Conjugates shown Structure synergistic target protein tested Toxicity X-ray diffraction [DOI] 10.1016/j.molstruc.2022.133605 [Article Type] Research article
In silico evaluation of food-derived carotenoids against SARS-CoV-2 drug targets: Crocin is a promising dietary supplement candidate for COVID-19Article Published on 2022-09-012022-11-16 Journal: Journal of food biochemistry [Category] COVID19(2023년), SARS, 변종, [키워드] ADP-ribose antioxidant B.1.351 binding affinity binding energy carotenoid carotenoids clinical trial complex component COVID-19 COVID-19 pandemic crocin dietary supplement dietary supplement candidates docking experiment docking result drug target effective exhibited Favipiravir food-derived carotenoids globe Healthcare system Helicase in silico inhibitors inhibitory effect Inhibitory effects Ivermectin Lineage molecular molecular docking Molecular dynamics simulation multitarget inhibitors. mutant mutant spike protein performed phosphatase Preliminary data Prophylaxis protease provide receptor receptors Remdesivir Replication SARS-CoV-2 SARS-CoV-2 drug Spike protein stability suggested target target protein tested therapy Treatment variants of concern [DOI] 10.1111/jfbc.14219 PMC 바로가기
Molecular docking and machine learning affinity prediction of compounds identified upon softwood bark extraction to the main protease of the SARS-CoV-2 virusSARS-CoV-2 바이러스의 주요 프로테아제에 대한 침엽수 껍질 추출 시 확인된 화합물의 분자 도킹 및 기계 학습 친화도 예측Article Published on 2022-09-012022-09-11 Journal: Biophysical chemistry [Category] COVID19(2023년), SARS, 치료제, [키워드] 3CL pro 3CL(pro) addition antiviral activity approaches Compound compounds docking docking result docking results docking score docking scores Druglikeness evaluate evaluated extraction FIVE machine machine learning molecular molecular docking molecular docking studies Molecular docking study molecular dynamics pharmacological protease SARS-CoV-2 SARS-CoV-2 virus Softwood Softwood bark. solubility TensorFlow the SARS-CoV-2 virus unique [DOI] 10.1016/j.bpc.2022.106854 PMC 바로가기 [Article Type] Article
Computational repurposing approach for targeting the critical spike mutations in B.1.617.2 (delta), AY.1 (delta plus) and C.37 (lambda) SARS-CoV-2 variants using exhaustive structure-based virtual screening, molecular dynamic simulations and MM-PBSA methods철저한 구조 기반 가상 스크리닝, 분자 역학 시뮬레이션을 사용하여 B.1.617.2(델타), AY.1(델타 플러스) 및 C.37(람다) SARS-CoV-2 변이체에서 중요한 스파이크 돌연변이를 타겟팅하기 위한 전산 용도 변경 접근 방식 및 MM-PBSA 방법Article Published on 2022-08-012022-09-11 Journal: Computers in biology and medicine [Category] COVID19(2023년), SARS, 변종, 신약개발, [키워드] ACE-2 acute respiratory syndrome acute respiratory syndrome coronavirus angiotensin angiotensin-converting enzyme 2 approach Area atovaquone AY.1 B.1.617.2 binding affinity binding site candidate causative agent complex complexes Compound contagious contribute coronavirus coronavirus disease Coronavirus disease 2019 COVID-19 Critical Delta delta variant Delta variants docking result docking results drug Drug repurposing drug-likeness drugs eight enzyme FDA approved drug FDA approved Drugs followed by genomic help heparin highest binding affinity Host hydrogen Hydrogen bond identify in silico inhibiting inhibitor inhibitors interact Interaction interactions Lambda Ligand MD simulation MD simulations molecular molecular docking molecular dynamics Molecular dynamics simulation Molecular mechanics morbidity and mortality mortality rates Mutation mutations Praziquantel Protein Proteins RBD Receptor-binding domain reported Research researcher residue SARS-CoV-2 SARS-CoV-2 RBD SARS-CoV-2 variant selected severe acute respiratory syndrome Coronavirus severe acute respiratory syndrome coronavirus 2 Simulation spike spike mutation Spike protein stability surface surface area targets the receptor-binding domain the spike protein variant variants variants of concern viral cell Virtual screening VoC was done was performed wild type Wuhan Wuhan, China [DOI] 10.1016/j.compbiomed.2022.105709 PMC 바로가기 [Article Type] Article
Urtica dioica Agglutinin: A plant protein candidate for inhibition of SARS-COV-2 receptor-binding domain for control of Covid19 InfectionUrtica dioica Agglutinin: Covid19 감염 통제를 위한 SARS-COV-2 수용체 결합 도메인 억제를 위한 식물성 단백질 후보Article Published on 2022-07-282022-09-11 Journal: PLoS ONE [Category] COVID19(2023년), MERS, SARS, 유전자 메커니즘, 진단, [키워드] ACE2 addition angiotensin Angiotensin-converting enzyme angiotensin-converting enzyme-2 Antiviral effect average bind binding binding affinity binding energy binding free energy binding site calculated Cell complex convalescent serum coronavirus docked docking docking result docking results domain Donor donors dynamic effective effective drug effective drugs ELISA ELISA assay enzyme exhibited free energy Gromacs host cell human cells IgG Infection inhibit inhibitory activity Interaction limitation MD simulation mechanism Medicine Medicines MTT Mutation peptide Prevent Previous studies Protein RBD RBD binding RBD complex RBD protein Receptor-binding domain Result S-protein Safe SARS-CoV SARS-CoV-2 Simulation spike Spike protein spike protein of SARS-CoV-2 stability the cell the RBD Toxicity Urtica Vaccine virus was performed was used [DOI] 10.1371/journal.pone.0268156 PMC 바로가기 [Article Type] Article
Glycyrrhetinic acid: A potential drug for the treatment of COVID-19 cytokine stormGlycyrrhetinic acid : Covid-19 사이토 카인 폭풍의 치료를위한 잠재적 약물Article Published on 2022-07-202022-08-31 Journal: Phytomedicine : international journal of phytother [Category] 신약개발, 유전자 메커니즘, 치료법, 치료제, [키워드] Analysis caused core genes coronavirus disease Coronavirus disease 2019 COVID-19 COVID-19 cytokine storm cytokine Cytokine storm database docking result effective ESR1 experiment experimental results Experimental verification experiments Glycyrrhetinic acid Health Human IL-17 IL6 immune in vitro in vivo Infection Inflammatory inhibit inhibitory effect Interaction Intervention KEGG Kyoto lack lipopolysaccharide MAPK3 mechanism molecular docking molecule network network pharmacology Ontology pathway pathway enrichment PPAR signaling PPARG PPI PPI network predict protein-protein interaction Proteins PTGS2 R language Research screened signaling pathway signaling pathways significantly target gene Target genes targets TNF TNF signaling treat Treatment triggered Venn diagram was performed [DOI] 10.1016/j.phymed.2022.154153 PMC 바로가기 [Article Type] Article
The Impact of D614G Mutation of SARS-COV-2 on the Efficacy of Anti-viral Drugs: A Comparative Molecular Docking and Molecular Dynamics StudySARS-COV-2의 D614G 돌연변이가 항바이러스제의 효능에 미치는 영향: 분자 도킹 및 분자 역학 비교 연구Article Published on 2022-07-062022-09-11 Journal: Current microbiology [Category] COVID19(2023년), SARS, 변종, 치료제, [키워드] affected Analysis antiviral drug antiviral drugs binding affinities binding affinity Cell cell surface Characteristics Comparative Coronaviruses cytarabine D614G D614G variant docking method docking result docking results drug Dynamics evaluated exhibited Impact In-vitro Interaction molecular docking molecular dynamics Molecular dynamics simulation mutated Mutation parameter rate of infection receptor reliability reported ribavirin Spike protein the binding affinity the RBD the spike protein was performed [DOI] 10.1007/s00284-022-02921-6 PMC 바로가기 [Article Type] Article
Insights from a computational analysis of the SARS-CoV-2 Omicron variant: Host-pathogen interaction, pathogenicity, and possible drug therapeuticsSARS-CoV-2 Omicron 변이체의 컴퓨터 분석에서 얻은 통찰력: 숙주-병원체 상호작용, 병원성 및 가능한 약물 치료법Article Published on 2022-07-012022-09-11 Journal: Immunity, Inflammation and Disease [Category] COVID19(2023년), SARS, 변종, [키워드] ACE2 Affect Alter Analysis analyzed angiotensin Angiotensin-converting enzyme angiotensin-converting enzyme 2 approach binding affinity Characteristics Comparisons computational analysis correlated correlation correlations COVID-19 COVID-19 case COVID-19 cases docking docking result docking results drug Drug efficacy drugs drugs efficacy effective Effectiveness epidemiological evaluate evaluated Factor genomic sequence Host host-pathogen interaction human receptors insight Interaction lack less Lopinavir molecular docking molecular dynamics Molecular dynamics simulation Mutation mutational spectrum Nirmatrelvir NRP1 occurred omicron Omicron variant pathogenic pathogenicity Phylogenetic tree protease Protein Proteins raised Receptor-binding domain reconstructed Research response significant difference significant differences tested the receptor-binding domain the SARS-CoV-2 therapeutic approaches variant [DOI] 10.1002/iid3.639 PMC 바로가기 [Article Type] Article
Drug repurposing for COVID-19 using computational screening: Is Fostamatinib/R406 a potential candidate?계산 스크리닝을 사용한 COVID-19에 대한 약물 용도 : Fostamatinib/R406은 잠재적 후보입니까?Article Published on 2022-07-012022-08-31 Journal: Methods (San Diego, Calif.) [Category] COVID19(2023년), SARS, 신약개발, 임상, 치료제, [키워드] 6LU7 6M0J Analysis approval approved Azithromycin candidate clinical trial Complete Consensus coronavirus COVID-19 COVID-19 mortality COVID-19 symptom COVID-19 symptom analysis COVID-19 symptoms crystal structure crystal structures curated darunavir develop Disease progression docking result docking results docking study drug Drug repurposing effective FDA followed by fostamatinib Fostamatinib/R406 Genetic Hypothesis in-silico increase in involved janssen Johnson & Johnson Moderna molecular docking nCoV nCoV-Human PPIN. outbreak overlapping PDB ID performed Pfizer-BioNTech progression Protein protein interaction pursuit Remdesivir Research responsible Ritonavir SARS-CoV spread of COVID-19 subsequent the disease treat Vaccine validation while [DOI] 10.1016/j.ymeth.2021.08.007 PMC 바로가기 [Article Type] Article