Molecular Docking and In-Silico Analysis of Natural Biomolecules against Dengue, Ebola, Zika, SARS-CoV-2 Variants of Concern and Monkeypox VirusArticle Published on 2022-09-222022-11-15 Journal: International Journal of Molecular Sciences [Category] SARS, 변종, 진단, 치료제, [키워드] Amino acid AMP AMPs antimicrobial peptide Antiviral antiviral drug Antiviral treatment AutoDock vina B.1.617.2 Bacterial bacterial AMPs binding energy Biomolecule biomolecules Cell cell receptor cell surface receptors concern Control Dengue dengue virus determine develop docking docking score Ebola Ebola virus Effective vaccines envelope protein Evolution in silico increase in indicated Modification molecular molecular docking Monkeypox mutant natural Occurrence P.1 pathogenic viruses positive proline Protein receptors SARS-CoV-2 Secondary Metabolite specific neutralizing antibody tested the SARS-CoV-2 the spike protein therapeutic agents variant variants of SARS-CoV-2 viral cell viral surface virus was performed Zika Zika virus [DOI] 10.3390/ijms231911131 PMC 바로가기
In silico investigation of ACE2 and the main protease of SARS-CoV-2 with phytochemicals from Myristica fragrans (Houtt.) for the discovery of a novel COVID-19 drugResearch article Published on 2022-09-012022-10-05 Journal: Saudi Journal of Biological Sciences [Category] 치료제, [키워드] ACE2 acute respiratory syndrome AutoDock binding energy cause Compound compounds coronavirus coronavirus disease COVID-19 COVID-19 pandemic criteria docking effective examined FIVE include Interaction Ligand ligands Medicine molecular molecular docking molecular dynamics MPro Myristica fragrans (houtt.) New coronavirus pharmacokinetics Potential protease PSD reported Research SAR-CoV-2 main protease SARS-CoV-2 SARS-CoV-2 main protease SARS-CoV-2 Mpro SARs-CoV-2 spike-ACE-2 solvent specific treatment the SARS-CoV-2 therapeutic potential therapeutic target these compound Treatment virus was selected were used Wuhan, China [DOI] 10.1016/j.sjbs.2022.103389 [Article Type] Research article
Discovery of natural products to block SARS-CoV-2 S-protein interaction with Neuropilin-1 receptor: A molecular dynamics simulation approachArticle Published on 2022-09-012022-11-15 Journal: Microbial pathogenesis [Category] SARS, 유전자 메커니즘, 치료제, [키워드] addition African Analysis Antiviral compound antiviral target approach binding energy calculate Cell cellular entry characterized Compound conformational database demonstrated disrupt distribution expressed feature functional In-vitro inhibitory effect Interaction mechanism of action molecular molecular dynamic simulation Molecular dynamics simulation multiple organ natural natural product Neuropilin-1 NRP1 performed pleiotropic Protein recent S-protein SARS-CoV-2 SARS-COV-2 infection SARS-CoV-2 research screened selected South stability surface receptor the SARS-CoV-2 the SARS-CoV-2 virus Therapeutic approach viral infectivity Virtual screening [DOI] 10.1016/j.micpath.2022.105701 PMC 바로가기
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
Integrated bioinformatics-cheminformatics approach toward locating pseudo-potential antiviral marine alkaloids against SARS-CoV-2-MproSARS-CoV-2-Mpro에 대한 유사 잠재적 항바이러스 해양 알칼로이드를 찾기 위한 통합 생물정보학-화학정보학 접근Article Published on 2022-09-012022-09-11 Journal: Proteins [Category] COVID19(2023년), SARS, 변종, 신약개발, 치료제, [키워드] acute respiratory syndrome acute respiratory syndrome coronavirus acute respiratory syndrome coronavirus-2 added Alpha analyzed Antiviral antiviral marine alkaloids approach ATB AutoDock B.1.1.529 B.1.1.7 B.1.351 B.1.617.2 Beta binding energy candidate carried complex complexes contagious Coronavirus-2 darunavir docking docking study drug drug-likeness drug-likeness profiles prediction Entropy enzyme exhibit free energy H-bond highest Initially investigated Ligand literature review Lopinavir lowest MD simulation MM/PBSA molecular molecular docking molecular docking simulation molecular dynamics Molecular mechanics Molecular Orbital morbidity morbidity and mortality MPro omicron pharmacokinetics pharmacological physicochemical predicted profile profiles protease Protein Protein Data Bank retrieved RMSD RMSF SARS-CoV-2 SARS-COV-2 infection SARS-CoV-2 main protease selected Severe acute respiratory syndrome severe acute respiratory syndrome Coronavirus severe acute respiratory syndrome coronavirus-2-Mpro. surface area thermodynamic Topology Toxicity variants Virtual screening were assessed were recorded [DOI] 10.1002/prot.26341 PMC 바로가기 [Article Type] Article
Repurposing drugs and identification of inhibitors of integral proteins (spike protein and main protease) of SARS-CoV-2SARS-CoV-2의 필수 단백질(스파이크 단백질 및 주요 프로테아제) 억제제의 용도 변경 및 식별Article Published on 2022-09-012022-09-11 Journal: Journal of biomolecular structure & dynamics [Category] SARS, 신약개발, [키워드] Analysis binding energy Cefoperazone Clinical use Compound Coronavirus infection COVID-19 docked domain drug effort EGCG Emergency exhibited FIVE glycoprotein GRN HCQ Hydroxychloroquine identify Infection inhibitor inhibitors inhibitors of SARS-CoV-2 Inhibitory effects Lopinavir LPV M pro main protease enzyme MDs molecular molecular docking molecular dynamic simulations MPro nelfinavir outbreak predicted protease Protein Public public health emergency RBD RDV Receptor-binding domain recorded Remdesivir repurposing SARS-CoV SARS-CoV-2 SARS-CoV-2 spike protein screened spike (S) glycoprotein Spike protein were used WHO World Health Organisation Zafirlukast [DOI] 10.1080/07391102.2021.1886993 PMC 바로가기 [Article Type] Article
Inhibition of SARS-CoV-2 main protease: a repurposing study that targets the dimer interface of the proteinSARS-CoV-2 주요 프로테아제의 억제: 단백질의 이량체 계면을 표적으로 하는 용도 변경 연구Article Published on 2022-09-012022-09-11 Journal: Journal of biomolecular structure & dynamics [Category] SARS, 신약개발, [키워드] binding energy catalytic dyad catalytically change characterized conformational coronavirus disease coronavirus disease-2019 COVID-19 crystal structure crystal structures Diosmin displaying Drug repurposing DrugBank database elicited eluxadoline Glu166 homodimer inhibition inhibitor inhibitors lethality rate Local M pro main protease modulated molecular molecular dynamics Molecular dynamics simulation molecular dynamics simulations novel target site. pandemic performed positive prominence Prophylaxis protease Protein reported residue SARS-CoV-2 Ser1 Simulation Spread target Therapeutics Trajectories trajectory Treatment Virtual screening Wuhan Wuhan, China Zinc [DOI] 10.1080/07391102.2021.1910571 PMC 바로가기 [Article Type] Article
In silico investigation and potential therapeutic approaches of natural products for COVID-19: Computer-aided drug design perspectiveArticle Published on 2022-08-222022-11-16 Journal: Frontiers in Cellular and Infection Microbiology [Category] SARS, 신약개발, [키워드] absence acute respiratory syndrome alkaloids analyzed anti-SARS-CoV-2 approach approved assist binding binding energy caused Clinicians Compound computer-aided drug design contribute coronavirus COVID-19 death derivative determine Diseases drug candidate drug design Drug discovery drugs effective facilitate highest in silico Ligand mechanism Medicines natural natural products Perspective pharmacological physician phytochemical Practitioner public health RdRP reported Research researcher researchers RNA polymerase Safe SARS-CoV-2 SARS-CoV-2 main protease subsequent therapeutic Therapeutic approach therapeutic molecules therapeutic target took place Toxicity Treatment vaccination viral replication Virtual screening [DOI] 10.3389/fcimb.2022.929430 PMC 바로가기
Synthesis and In Silico Docking Study towards M-Pro of Novel Heterocyclic Compounds Derived from Pyrazolopyrimidinone as Putative SARS-CoV-2 InhibitorsSARS-CoV-2 억제제로 추정되는 Pyrazolopyrimidinone에서 파생된 새로운 헤테로고리 화합물의 M-Pro에 대한 합성 및 인실리코 도킹 연구Article Published on 2022-08-192022-09-11 Journal: Molecules [Category] SARS, 변종, 치료제, [키워드] 2,5-pyrrolidinedione addition ADMET antiviral drug antiviral drugs binding energy candidate Compound conducted COVID-19 cyclic anhydride derivative diketone docking docking results Docking studies docking study inhibitor Interaction Nirmatrelvir novel omicron protease Protein pyrazole pyrazolopyrimidinone. SARS-CoV-2 SARS-CoV-2 main protease SARS-CoV-2 protein suppress synthesis the SARS-CoV-2 therapeutic treat Vaccines variants Virtual screening [DOI] 10.3390/molecules27165303 PMC 바로가기 [Article Type] Article
In Silico and In Vitro Studies of Alchemilla viridiflora Rothm-Polyphenols’ Potential for Inhibition of SARS-CoV-2 InternalizationAlchemilla viridiflora Rothm-Polyphenols의 SARS-CoV-2 내재화 억제 가능성에 대한 실리코 및 체외 연구Article Published on 2022-08-142022-09-11 Journal: Molecules [Category] SARS, 변종, [키워드] ACE2 Alchemilla viridiflora Rothm. angiotensin Angiotensin-converting enzyme angiotensin-converting enzyme 2 Antiviral agents binding binding energy binding interaction Compound computational studies Computational study Contact COVID-19 COVID-19 pandemic dose doses E484K effective Effectiveness exhibited flavonoid G476S glycoprotein Health higher affinity highest in silico in vitro inhibited inhibition internalization investigated K417N methanol molecular docking studies Molecular docking study Mutation N439K N501Y neuropilin Neuropilin-1 NRP1 outbreak plants polyphenols Potential Prevent quercetin receptor receptors resulting SARS-CoV-2 SARS-CoV-2 strain selected significantly spike glycoprotein tested V483A virus virus infection Virus spike wild strain [DOI] 10.3390/molecules27165174 PMC 바로가기 [Article Type] Article