Repositioning of Ligands That Target the Spike Glycoprotein as Potential Drugs for SARS-CoV-2 in an In Silico StudyArticle Published on 2020-11-292022-10-30 Journal: Molecules [Category] COVID-19, [키워드] absence Amino acid bind binding candesartan cell membrane conformational changes COVID-19 Docking studies drug drugs FDA FDA-approved drugs food fusion peptide glycoprotein health emergency identify inhibit losartan molecular docking pandemic pharmacological agent Potential Prevent RBM receptor receptor binding motif repositioning Ritonavir SARS-CoV-2 specific treatment spike glycoprotein steroid target the SARS-CoV-2 the Spike this new coronavirus Treatment viral entry viral membrane virus replication [DOI] 10.3390/molecules25235615 PMC 바로가기 [Article Type] Article
Activity of phytochemical constituents of Curcuma longa (turmeric) and Andrographis paniculata against coronavirus (COVID-19): an in silico approachResearch Published on 2020-10-162022-10-31 Journal: Future Journal of Pharmaceutical Sciences [Category] COVID-19, [키워드] Curcuma longa (turmeric) activity affected Andrographis paniculata binding binding energy binding mode calculated China Compound coronavirus Coronavirus (COVID-19) coronavirus disease COVID-19 Curcuma docking result Docking studies drug exhibited Glide Hydroxychloroquine in silico in silico Approach Interaction life-threatening Ligand ligands MM-GBSA Molecular docking study PDB ID performed protease Remdesivir residue Result SARS CoV-2 significantly significantly more Spread treatments for COVID-19 Vaccine viral disease was performed [DOI] 10.1186/s43094-020-00126-x PMC 바로가기 [Article Type] Research
Potential bioactive glycosylated flavonoids as SARS-CoV-2 main protease inhibitors: A molecular docking and simulation studiesSARS-CoV-2 주요 프로테아제 억제제로서의 잠재적 생체 활성 글리코실화 플라보노이드: 분자 도킹 및 시뮬레이션 연구Research Article Published on 2020-10-152022-08-13 Journal: PLoS ONE [Category] Biochemistry, COVID-19, [키워드] 3CL pro 6LU7 Acute respiratory infection antiviral molecules approach AutoDock AutoDock vina best binding affinity chemical structures Chymotrypsin-like protease complex Consensus coronavirus docking experiments Docking studies docking study downloaded drug drug treatment evaluate flavonoids flavonoids chemical structure flavonoids chemical structures fruit glycosylated flavonoid glycosylated flavonoids glycosylated forms highest binding affinity in vitro in vivo experiment inhibit inhibitor inhibitors inhibitors of SARS-CoV-2 investigated limit MD simulation MD simulations molecular docking Molecular docking study natural phenolic compound natural phenolic compounds Novel coronavirus performed Perspective physiological activities plants Potential protease Protein Protein Data Bank Protein Data Bank site PubChem quercetin Quercetin-3-O-rhamnoside respiratory respiratory infection responsible rutin SARS-CoV SARS-CoV-2 main protease SARS-CoV-2 protease Simulation study Spread stability tested the SARS-CoV-2 Treatment virus virus expansion was performed [DOI] 10.1371/journal.pone.0240653 PMC 바로가기 [Article Type] Research Article
Repositioning microbial biotechnology against COVID‐19: the case of microbial production of flavonoids코로나19에 맞서는 미생물 생명공학의 포지셔닝: 플라보노이드의 미생물 생산 사례Review Published on 2020-10-132022-09-10 Journal: Microbial Biotechnology [Category] SARS, 신약개발, 치료제, [키워드] 3CL activities activity Antiviral antiviral activity approach approved drug approved drugs Community Compound computational studies Coronaviral coronavirus COVID‐19 develop disease division division of labour Docking studies docking study flavonoids help inhibiting investigated microbial pandemic protease Protein repositioning researcher RNA‐dependent RNA polymerase SARS‐CoV‐2 secondary metabolites Spike protein Synthetic biology Test the disease the spike protein Viral [DOI] 10.1111/1751-7915.13675 PMC 바로가기 [Article Type] Review
In-silico design of a potential inhibitor of SARS-CoV-2 S proteinSARS-CoV-2 S 단백질의 잠재적 억제제의 in-silico 설계Research Article Published on 2020-10-012022-08-13 Journal: PLoS ONE [Category] Biochemistry, COVID-19, MERS, SARS, [키워드] ACE2 ACE2 binding site angiotensin angiotensin-converting enzyme 2 approach attachment bind binding binding affinity caused Coronavirus infection Docking studies docking study domain glycoprotein homologue human cell inhibitor International molecular pandemic peptide peptides protease Protein public health emergency RBD receptor Receptor binding domain Registered S protein SARS-CoV-2 S protein SARS-CoV-2 virus therapy Treatment Viral viral infection [DOI] 10.1371/journal.pone.0240004 PMC 바로가기 [Article Type] Research Article
COVID-19 and therapy with essential oils having antiviral, anti-inflammatory, and immunomodulatory propertiesReview Published on 2020-08-142023-06-15 Journal: Inflammopharmacology [Category] MERS, [키워드] Docking studies essential oils immunomodulatory SARC-CoV-2 [DOI] 10.1007/s10787-020-00744-0 PMC 바로가기 [Article Type] Review
In silico studies on therapeutic agents for COVID-19: Drug repurposing approachArticle Published on 2020-04-092023-07-02 Journal: Life sciences [Category] SARS, [키워드] antiviral drugs Corona virus COVID-19 Docking studies MERS-CoV SARS-CoV-2 [DOI] 10.1016/j.lfs.2020.117652 PMC 바로가기 [Article Type] Article
The crystal structure of sulfamethoxazole, interaction with DNA, DFT calculation, and molecular docking studies설파메톡사졸의 결정 구조, DNA와의 상호작용, DFT 계산 및 분자 도킹 연구journal-article Published on 2015-02-012024-08-04 Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy [Category] 폐렴구균 감염증, [키워드] DFT and TD-DFT computation DNA interaction Docking studies sulfamethoxazole X-ray structure. [DOI] 10.1016/j.saa.2014.08.034 [Article Type] journal-article