Target prediction, computational identification, and network-based pharmacology of most potential phytoconstituent in medicinal leaves of Justicia adhatoda against SARS-CoV-2Article Published on 2023-06-012023-07-08 Journal: Journal of biomolecular structure & dynamics [Category] COVID19(2023년), [키워드] ADMET Computational identification Justicia adhatoda molecular dynamics nCOVID-19 network-based pharmacology. [DOI] 10.1080/07391102.2022.2059010 PMC 바로가기
Variations within the Glycan Shield of SARS-CoV-2 Impact Viral Spike DynamicsArticle Published on 2023-02-282023-07-11 Journal: Journal of Molecular Biology [Category] COVID19(2023년), [키워드] glycosylation mass spectrometry molecular dynamics SARS-CoV-2 Variant of concern. [DOI] 10.1016/j.jmb.2022.167928 PMC 바로가기
Virtual Screening of Hepatitis B Virus Pre-Genomic RNA as a Novel Therapeutic TargetArticle Published on 2023-02-142023-06-12 Journal: Molecules [Category] B형 간염, [키워드] Drug discovery Hepatitis B virus molecular dynamics RNA virtual screening. [DOI] 10.3390/molecules28041803 PMC 바로가기
Exploration of Microbially Derived Natural Compounds against Monkeypox Virus as Viral Core Cysteine Proteinase InhibitorsArticle Published on 2023-01-162023-06-09 Journal: Viruses [Category] Fulltext, 원숭이두창, [키워드] antivirals molecular dynamics Monkeypox virus natural products virtual screening. [DOI] 10.3390/v15010251 PMC 바로가기
An integrated metabolomic and proteomic approach for the identification of covalent inhibitors of the main protease (Mpro) of SARS-COV-2 from crude natural extractsArticle Published on 2023-01-152022-11-15 Journal: Talanta [Category] SARS, 유전자 메커니즘, 치료제, [키워드] Analysis applied approach baicalein binding carried catalytic characteristic Chinese complementary complex Compound Covalent binder Cys145 database drug target electrophilic Final functional HIS163 HIS164 His41 independent inhibitor inhibitors Ion knowledge M pro M(pro) mass mass spectrometry maturation metabolomic metabolomics Michael molecular dynamics MPro nucleophilic peptide platform polyprotein protease protein-ligand Proteins proteomic proteomics residue SARS-CoV-2 SARS-CoV-2. Scutellaria baicalensis tested the SARS-CoV-2 [DOI] 10.1016/j.talanta.2022.123824 PMC 바로가기
Towards an optimal monoclonal antibody with higher binding affinity to the receptor-binding domain of SARS-CoV-2 spike proteins from different variantsArticle Published on 2023-01-012023-07-10 Journal: Colloids and surfaces. B, Biointerfaces [Category] COVID19(2023년), [키워드] Coarse-grain simulation Constant-pH Monte Carlo COVID-19 electrostatic interactions molecular dynamics Multiscale protocol. [DOI] 10.1016/j.colsurfb.2022.112986 PMC 바로가기
Atomistic insights into the binding of SARS-CoV-2 spike receptor binding domain with the human ACE2 receptor: The importance of residue 493Article Published on 2023-01-012023-07-10 Journal: Journal of molecular graphics & modelling [Category] COVID19(2023년), [키워드] COVID-19 human ACE2 receptor MM-GBSA molecular dynamics omicron Receptor binding domain Residue mutations SARS-CoV-2 spike protein. [DOI] 10.1016/j.jmgm.2022.108360 PMC 바로가기
Is the Stalk of the SARS-CoV-2 Spike Protein Druggable?Article Published on 2022-12-142023-07-11 Journal: Viruses [Category] COVID19(2023년), [키워드] fragment-based drug discovery molecular dynamics SARS-CoV-2 spike protein. [DOI] 10.3390/v14122789 PMC 바로가기
Development of a Single-Chain Variable Fragment of CR3022 for a Plasmonic-Based Biosensor Targeting the SARS-CoV-2 Spike ProteinCase Reports Published on 2022-12-062023-07-11 Journal: Biosensors [Category] COVID19(2023년), [키워드] molecular dynamics plasmonic-based bioreceptor portable SPR SARS-CoV-2 scFv. [DOI] 10.3390/bios12121133 PMC 바로가기 [Article Type] Case Reports
Structural Analysis of the Spike Protein of SARS-CoV-2 Variants and Other Betacoronaviruses Using Molecular DynamicsArticle Published on 2022-12-052023-07-10 Journal: Chemphyschem : a European journal of chemical physics and physical [Category] COVID19(2023년), [키워드] betacoronaviruses molecular dynamics principal component analysis protein structures. SARS-CoV-2 [DOI] 10.1002/cphc.202200382 PMC 바로가기