Updates on drug designing approach through computational strategies: a reviewarticle Published on 2023-05-042024-09-05 Journal: Future Science OA [Category] update2024, [키워드] computer-aided drug discovery drug targets Medicinal molecular docking Molecular dynamic repurposing [DOI] 10.2144/fsoa-2022-0085 PMC 바로가기 [Article Type] article
Design and various in silico studies of the novel curcumin derivatives as potential candidates against COVID-19 -associated main enzymesCOVID-19 관련 주요 효소에 대한 잠재적 후보로서 새로운 커큐민 유도체의 설계 및 다양한 in silico 연구Article Published on 2022-06-012022-09-11 Journal: Computational biology and chemistry [Category] COVID19(2023년), SARS, 치료제, [키워드] 3CLpro acute respiratory syndrome ADME Analysis Anti-inflammatory antioxidant Antiviral antiviral drug antiviral drugs Area binding binding score candidate caused Combination contagious contagious disease coronavirus coronavirus disease Coronaviruses COVID-19 Curcumin derivative disease docking drug drug design drugs Effectiveness enzyme Enzymes expected in silico inhibitor inhibitors Ligand MD simulation MD simulations Mechanics MM-PBSA molecular molecular docking studies Molecular dynamic Molecular mechanics Novel coronavirus novel coronavirus disease Nsp15 Nsp7 patients performed pharmacokinetic PLPro Protein protein complex residue Safe SARS-CoV-2 SARS-CoV-2 virus Severe acute respiratory syndrome shown Simulation spike surface surface area the SARS-CoV-2 virus therapeutic Toxicity was determined [DOI] 10.1016/j.compbiolchem.2022.107657 PMC 바로가기 [Article Type] Article
Potential therapeutic effect of turmeric contents against SARS-CoV-2 compared with experimental COVID-19 therapies: in silico studyArticle Published on 2022-03-012023-07-05 Journal: Journal of biomolecular structure & dynamics [Category] SARS, [키워드] ADME COVID-19 drug main protease MMGBSA molecular docking Molecular dynamic RNA polymerase SARS-CoV-2 spike glycoprotein turmeric [DOI] 10.1080/07391102.2020.1835719
Active site-specific quantum tunneling of hACE2 receptor to assess its complexing poses with selective bioactive compounds in co-suppressing SARS-CoV-2 influx and subsequent cardiac injuryOriginal Article Published on 2021-12-292022-10-30 Journal: Journal of Advanced Veterinary and Animal Research [Category] COVID-19, [키워드] active site acute respiratory syndrome Algorithm Analysis apigenin candidate cardiac injury complexes Compound conducted coronavirus defined deviation distribution docking drug drug design exhibited fluctuation forms H-bonds hACE2 hACE2 receptor human Angiotensin-converting enzyme Hydrogen bond hydrophobic interaction Injury Ligand ligands material MDs mechanism metabolism molecular molecular docking Molecular dynamic parameter polar profile profiles programming Protein Quantitative quantum tunneling quercetin receptor Research resulting RMSD RMSF SARS-CoV-2 selected selective Simulation solvent subsequent suggested supramolecular docking target specificity the binding affinity were used [DOI] 10.5455/javar.2021.h544 PMC 바로가기 [Article Type] Original Article
Engineering of 2D nanomaterials to trap and kill SARS-CoV-2: a new insight from multi-microsecond atomistic simulationsModeling Article Published on 2021-09-032022-11-01 Journal: Drug delivery and translational research [Category] COVID-19, COVID19(2023년), SARS, [키워드] 2D nanomaterials Abstract ACE2 acute respiratory syndrome addition antiviral drugs approaches caused computational method coronavirus coronavirus disease COVID-19 deformation diagnostic Engineering inhibiting Interaction interfere investigated kill M pro MPro Mask Molecular dynamic Prevent Prophylactic protease Protein receptor reduce SARS-CoV-2 spike Spike protein supplementary material surface protein tested the spike protein Transmissibility two-dimensional Vaccines variety [DOI] 10.1007/s13346-021-01054-w PMC 바로가기 [Article Type] Modeling Article
Computational guided identification of a citrus flavonoid as potential inhibitor of SARS-CoV-2 main proteaseArticle Published on 2021-08-012023-07-12 Journal: Molecular diversity [Category] SARS, [키워드] COVID-19 flavonoids main protease molecular docking Molecular dynamic SARS-CoV-2 [DOI] 10.1007/s11030-020-10150-x PMC 바로가기
The SARS-Cov-2 Proliferation Blocked by a Novel and Potent Main Protease Inhibitor via Computer-aided Drug DesignOriginal Article Published on 2021-01-012022-10-30 Journal: Iranian Journal of Pharmaceutical Research : IJPR [Category] COVID-19, [키워드] ADME ADMET Analysis approval Area binding affinity binding energy complex Compound computation coronavirus disease COVID-19 DCCM drug drug design effort In-vitro inhibit Ligand MD simulation MM-PBSA molecular docking Molecular dynamic novel outcome pandemic PCA positive control potent Prevalence protease protease inhibitors residue selected stability surface treat Virtual screening was used were used [DOI] 10.22037/ijpr.2021.114846.15061 PMC 바로가기 [Article Type] Original Article
Spike Proteins of SARS-CoV and SARS-CoV-2 Utilize Different Mechanisms to Bind With Human ACE2Molecular Biosciences Published on 2020-12-092022-10-31 Journal: Frontiers in Molecular Biosciences [Category] COVID-19, [키워드] ACE2 analyzed angiotensin-converting enzyme 2 bind binding binding mechanism calculated computational approach contributing to COVID-19 drug design electrostatic electrostatic force feature Features Health help host cells Human human ACE2 Hydrogen bond indicate Infection initiate Interaction involved mechanism Molecular dynamic Mutation outbreak Protein protein- protein interactions RBD Receptor binding domain residue robust S protein Salt Bridge SARS SARS-CoV SARS-CoV S protein SARS-CoV-2 SARS-CoV-2 S protein spike Spike protein the SARS-CoV-2 treatments for COVID-19 virus [DOI] 10.3389/fmolb.2020.591873 PMC 바로가기 [Article Type] Molecular Biosciences