Exploring potential SARS-CoV-2 Mpro non-covalent inhibitors through docking, pharmacophore profile matching, molecular dynamic simulation, and MM-GBSAOriginal Paper Published on 2023-04-132024-09-05 Journal: Journal of molecular modeling [Category] update2024, [키워드] 3CLpro MD MM-GBSA Virtual screening [DOI] 10.1007/s00894-023-05534-3 PMC 바로가기 [Article Type] Original Paper
Insight into free energy and dynamic cross-correlations of residue for binding affinity of antibody and receptor binding domain SARS-CoV-2Research Article Published on 2023-01-032024-09-05 Journal: Heliyon [Category] update2024, [키워드] COVID-19 COVID-19, Coronavirus disease 2019 Elastic network model (dynamic cross-correlations) MM-GBSA MM-GBSA, Molecular mechanics withgeneralised Born and surface area solvation molecular dynamics simulations protein-protein interaction Receptor binding protein [DOI] 10.1016/j.heliyon.2022.e12667 PMC 바로가기 [Article Type] Research Article
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
High-Affinity Antibodies Designing of SARS-CoV-2 Based on Molecular Dynamics SimulationsArticle Published on 2022-12-282023-07-11 Journal: International Journal of Molecular Sciences [Category] COVID19(2023년), [키워드] antibody design fixed-point mutation. MM-GBSA SARS-CoV-2 [DOI] 10.3390/ijms24010481 PMC 바로가기
Assessment of a Computational Approach to Predict Drug Resistance Mutations for HIV, HBV and SARS-CoV-2Article Published on 2022-08-242022-11-15 Journal: Molecules [Category] SARS, 변종, 유전자 메커니즘, 치료제, [키워드] 3CLpro Accuracy antiviral drugs approach assessment binding free energy capsid demonstrated dependent on drug Drug discovery drug resistance effective Effectiveness emtricitabine experiment HBV HIV identify mechanism MM-GBSA Mutation mutations Nirmatrelvir performed predict predicted primary mechanism Protein Research residue residue scanning. resistance Rt SARS-CoV-2 selected sensitivity time-consuming treatment strategy Viral protein [DOI] 10.3390/molecules27175413 PMC 바로가기
Identification of bio-active food compounds as potential SARS-CoV-2 PLpro inhibitors-modulators via negative image-based screening and computational simulationsArticle Published on 2022-06-012023-07-08 Journal: Computers in biology and medicine [Category] COVID19(2023년), [키워드] Food compounds MM-GBSA molecular docking molecular dynamics SARS-CoV-2 PLpro Virtual screening [DOI] 10.1016/j.compbiomed.2022.105474 PMC 바로가기
Interference of Chaga mushroom terpenoids with the attachment of SARS-CoV-2; in silico perspectiveSARS-CoV-2의 부착으로 차가버섯 테르페노이드의 간섭; 실리코 관점에서Article Published on 2022-06-012022-09-11 Journal: Computers in biology and medicine [Category] COVID19(2023년), SARS, 변종, 신약개발, [키워드] 501.V2 affinities approach binding affinities binding affinity binding energy can be used cancer cell Cancer cells Chaga terpenoids compounds COVID-19 domain drug finding Glucose GRP78 host cell host cell receptor HSPA5 in silico in vivo in-silico inhibitor interfere Interference investigator MM-GBSA molecular docking molecular dynamics Molecular dynamics simulation molecular dynamics simulations NAMD pandemic peptide performed Perspective Protein receptor receptors Recognition reported Result SARS-CoV-2 SARS-CoV-2 receptor targeting terpenoid tested the binding affinity the SARS-CoV-2 therapeutic variants variants of SARS-CoV-2 was tested [DOI] 10.1016/j.compbiomed.2022.105478 PMC 바로가기 [Article Type] Article
The Use of Molecular Dynamics Simulation Method to Quantitatively Evaluate the Affinity between HBV Antigen T Cell Epitope Peptides and HLA-A MoleculesArticle Published on 2022-04-222023-06-12 Journal: International Journal of Molecular Sciences [Category] B형 간염, [키워드] affinity Hepatitis B virus MM-GBSA molecular dynamics residue scanning. [DOI] 10.3390/ijms23094629 PMC 바로가기
Fullerenes against COVID-19: Repurposing C 60 and C 70 to Clog the Active Site of SARS-CoV-2 ProteaseCOVID-19에 대한 풀러렌: SARS-CoV-2 프로테아제의 활성 부위를 막기 위해 C 60 및 C 70 용도 변경Article Published on 2022-03-162022-09-11 Journal: Molecules [Category] SARS, 변종, 신약개발, [키워드] active site Amino acid amino acids Antiviral agents aspecific assist binding binding energy binding pocket C60 C70 carbon catalytic dyad Clog complement Computational chemistry COVID-19 docking drug Drug repurposing effective electrostatic Fullerene inhibitor inhibitors interactions M pro masitinib MM-GBSA molecular molecular dynamics MPro Mutation nanobio interface. protease Protein protonation state repurposing SARS-CoV-2 SARS-CoV-2 protease SARS-CoV-2 virus shown Site the disease the SARS-CoV-2 the SARS-CoV-2 virus Treatment Vaccines variant [DOI] 10.3390/molecules27061916 PMC 바로가기 [Article Type] Article
Network pharmacology-based predictions of active components and pharmacological mechanisms of Artemisia annua L. for the treatment of the novel Corona virus disease 2019 (COVID-19)소설 코로나 바이러스 질병 2019 (Covid-19)의 치료를위한 Artemisia Annua L.의 활성 성분 및 약리학 적 메커니즘의 네트워크 약리학 기반 예측Research Published on 2022-03-032022-08-31 Journal: BMC Complementary Medicine and Therapies [Category] SARS, 유전자 메커니즘, 치료제, [키워드] Artemisia annua L. Analysis Apoptosis Arthritis binding binding free energy Chinese component Compound Corona Corona virus COVID-19 cytokine Cytokines differentiation disease docking drug-likeness effective free energy Free energy calculations GeneCards indicated Inflammatory Inflammatory diseases Inflammatory response inhibit kaempferol KEGG malaria manifested MAPK1 mechanism MM-GBSA molecular docking molecular dynamics Molecular dynamics simulation Molecule dynamics network network analysis network pharmacology novel OMIM oral bioavailability performed pharmacological mechanism predict Prevent proliferation quercetin Result rheumatoid arthritis target target gene Target genes targets TCMSP database therapeutic target TP53 Treatment treatment of COVID-19 TTD virus Virus Disease were used with COVID-19 [DOI] 10.1186/s12906-022-03523-2 PMC 바로가기 [Article Type] Research