Rational design of flavonoid based potential inhibitors targeting SARS-CoV 3CL protease for the treatment of COVID-19Research article Published on 2021-08-012022-10-05 Journal: Journal of Molecular Structure [Category] 신약개발, 치료법, 치료제, [키워드] 3CL 3CL Protease antiviral drug binding affinity candidate Compound COVID-19 death develop docking drug-likeness examined flavonoid In-vitro Infection inhibitor lack Ligand means molecular docking oral bioavailability outbreak pandemic pharmacokinetic prevention of COVID-19 protease reported SARS-CoV SARS-CoV-2 Toxicity transmission rate Treatment Vaccinations was used [DOI] 10.1016/j.molstruc.2021.130380 [Article Type] Research article
Anti-Viral and Immunomodulatory Properties of Propolis: Chemical Diversity, Pharmacological Properties, Preclinical and Clinical Applications, and In Silico Potential against SARS-CoV-2Review Published on 2021-07-312022-11-01 Journal: Foods [Category] COVID-19, [키워드] 3CL pro ACE2 acute respiratory syndrome addition amino acid residue angiotensin-converting enzyme 2 Anti-inflammatory anticancer antioxidant Antiviral antiviral properties binding affinity Characteristics Chemical chemical constituents clinical Clinical applications component coronavirus COVID-19 demonstrated derivative dietary supplement distribution Diversity drug-likeness effective Efficacy Helicase herpes simplex high affinity HIV HSV-1 Human immunodeficiency virus Hydrogen bond immunomodulatory influenza viruses measure metabolism modulating molecular docking Molecular docking study over Papain-like protease parameters pathogenic Pathways Potential Preclinical produced property Propolis protease RBD RdRP respiratory tract RNA-dependent RNA polymerase S-protein SARS-CoV-2 SARS-CoV-2 proteins shown Support target proteins the receptor-binding domain the spike protein therapeutic these compounds Toxicity viral entry virus viruses [DOI] 10.3390/foods10081776 PMC 바로가기 [Article Type] Review
Anti-HIV reverse transcriptase plant polyphenolic natural products with in silico inhibitory properties on seven non-structural proteins vital in SARS-CoV-2 pathogenesisResearch Published on 2021-07-162022-10-30 Journal: Journal of Genetic Engineering & Biotechnology [Category] COVID-19, [키워드] accelerated ADME ADMET alkaloid anti-SARS-CoV-2 binding affinity binding energy clinical trials complex Compound compounds COVID-19 COVID-19 vaccine distribution drug-likeness effective exhibited highlight HIV reverse transcriptase in silico in viral inhibitors of SARS-CoV-2 inhibitory investigated involved Ligand mechanism metabolism molecular molecular docking non-structural protein non-structural proteins non-toxic NSP Nsp3 Nsps Pathogenesis Pathways Polyphenolics predicted property Result SARS-CoV-2 SARS-CoV-2 pathogenesis Seven Structure supplementary material terpenoids Toxicity transcriptase Treatment vital role [DOI] 10.1186/s43141-021-00206-2 PMC 바로가기 [Article Type] Research
Virtual Screening of Phytochemicals by Targeting HR1 Domain of SARS-CoV-2 S Protein: Molecular Docking, Molecular Dynamics Simulations, and DFT StudiesSARS-CoV-2 S 단백질의 HR1 도메인을 표적으로 하는 파이토케미컬의 가상 스크리닝: 분자 도킹, 분자 역학 시뮬레이션 및 DFT 연구Research Article Published on 2021-05-202022-09-10 Journal: BioMed Research International [Category] 치료제, [키워드] administration Analysis analyzed binding candidate Compound COVID-19 COVID-19 pandemic Density functional theory docking drug Drug discovery drug-likeness Dynamics effective functional globe HR1 domain impacted in vitro in vivo inhibitor Initially Ligand Lycopene mind molecular molecular docking molecular dynamics molecular dynamics simulations morbidity and mortality mortality rate pathogen Pathogens pharmacological phytochemical plant quantum reactivity receptor Safe SARS-CoV-2 S SARS-CoV-2 spike protein screened Screening Spike protein stability targeting these compound these compounds threshold Treatment Vaccine was performed [DOI] 10.1155/2021/6661191 PMC 바로가기 [Article Type] Research Article
Virtual Screening of Phytochemicals by Targeting HR1 Domain of SARS-CoV-2 S Protein: Molecular Docking, Molecular Dynamics Simulations, and DFT StudiesResearch Article Published on 2021-05-202022-10-27 Journal: BioMed Research International [Category] COVID-19, [키워드] administration Analysis analyzed binding candidate Compound COVID-19 COVID-19 pandemic docking drug Drug discovery drug-likeness Dynamics effective functional globe HR1 domain impacted in vitro in vivo inhibitor Initially Ligand Lycopene molecular molecular docking morbidity and mortality pathogen pharmacological phytochemical plant quantum reactivity receptor Safe SARS-CoV-2 S SARS-CoV-2 spike protein screened Screening stability targeting these compound these compounds threshold Treatment Vaccine was performed [DOI] 10.1155/2021/6661191 PMC 바로가기 [Article Type] Research Article
Virtual Screening of Phytochemicals by Targeting HR1 Domain of SARS-CoV-2 S Protein: Molecular Docking, Molecular Dynamics Simulations, and DFT StudiesResearch Article Published on 2021-05-202022-10-27 Journal: BioMed Research International [Category] Coronavirus, COVID-19, SARS, [키워드] administration Analysis analyzed binding candidate Compound COVID-19 COVID-19 pandemic docking drug Drug discovery drug-likeness Dynamics effective functional globe HR1 domain impacted in vitro in vivo inhibitor Initially Ligand Lycopene molecular molecular docking morbidity and mortality pathogen pharmacological phytochemical plant quantum reactivity receptor Safe SARS-CoV-2 S SARS-CoV-2 spike protein screened Screening stability targeting these compound these compounds threshold Treatment Vaccine was performed [DOI] 10.1155/2021/6661191 PMC 바로가기 [Article Type] Research Article
In Silico Studies of Some Isoflavonoids as Potential Candidates against COVID-19 Targeting Human ACE2 (hACE2) and Viral Main Protease (M pro )Article Published on 2021-05-102022-10-30 Journal: Molecules [Category] COVID-19, [키워드] ACE2 acute respiratory syndrome affinity Anti-SARS-CoV-2 Activity antiviral activity binding energy binding mode candidate carried caused China co-crystallized Compound coronavirus COVID-19 disease docking result drug-likeness examined hACE2 Human human ACE2 in silico Interaction Isoflavonoid isoflavonoids Ligand M pro main protease molecular docking Molecular docking study pandemic Physicochemical properties Potential reported SARS-CoV-2 specific treatment targeting Toxicity unique WHO widespread [DOI] 10.3390/molecules26092806 PMC 바로가기 [Article Type] Article
In-silico homology assisted identification of inhibitor of RNA binding against 2019-nCoV N-protein (N terminal domain)인-실리코 상동성은 2019-nCoV N-단백질(N 말단 도메인)에 대한 RNA 결합 억제제의 식별을 지원합니다.Article Published on 2021-05-012022-09-11 Journal: Journal of biomolecular structure & dynamics [Category] SARS, 치료법, [키워드] 2019 novel corona virus 2019-nCoV approved bind binding binding free energy complex Compound compounds coronavirus CoV docking score drug design drug-likeness free energy homology identify in vitro inhibitor inhibitors molecular molecular dynamics N protein N proteins N Terminal N terminal domain N-protein nCoV novel corona virus NTD nucleocapsid protein pharmacokinetic Protein pyrimidone RNA RNA binding SARS-CoV-2 screened selected Structure target targets the N protein theophylline Virtual screening virus replication [DOI] 10.1080/07391102.2020.1753580 PMC 바로가기 [Article Type] Article
Dieckol and Its Derivatives as Potential Inhibitors of SARS-CoV-2 Spike Protein (UK Strain: VUI 202012/01): A Computational StudyArticle Published on 2021-04-252022-10-30 Journal: Marine Drugs [Category] COVID-19, SARS, [키워드] accelerated ACE2 binding binding affinity complex Compound Computational approaches COVID-19 D614G mutation database derivative Dieckol drug candidate drug-likeness effective electrostatic electrostatic interactions evaluated form free energy high risk homology model hydrogen bonds hydrophobic interaction in silico in vitro in vivo inhibitor Interaction Marine-derived compounds molecular docking Molecular docking and simulation molecular dynamics morbidity and mortality mutated natural compounds pharmacokinetic physicochemical Potential Precision Protein rate of infection RBD RBD of SARS-CoV-2 Receptor binding domain residue SARS-CoV-2 SARS-CoV-2 variant screened Seaweeds spike Spike protein stability suggested the Spike United Kingdom Vaccine Vaccines Van variant Virtual screening Wuhan, China [DOI] 10.3390/md19050242 PMC 바로가기 [Article Type] Article
A molecular dynamics simulation study of the ACE2 receptor with screened natural inhibitors to identify novel drug candidate against COVID-19Bioinformatics Published on 2021-04-232022-10-28 Journal: PeerJ [Category] COVID-19, [키워드] 3D structure ACE2 ACE2 receptor ACE2 receptor protein activate anti-viral activity binding affinity binding energy binding site Bioactivity Compound COVID-19 drug drug candidate Drug discovery drug-likeness evaluate H-bond Health human Angiotensin-converting enzyme identify in silico inhibitor Interaction Ligand lowest MD simulation molecular docking Molecular dynamics simulation molecular interaction natural compounds novel objective outbreak pathway pharmacological PROCHECK receptor receptor binding site respiratory Result SARS-CoV-2 screened stability Synthetic compounds the SARS-CoV-2 therapeutic therapeutic intervention Treatment Vaccine Virtual screening virus was performed [DOI] 10.7717/peerj.11171 PMC 바로가기 [Article Type] Bioinformatics