In silico study of potential anti-SARS cell entry phytoligands from Phlomis aurea : a promising avenue for prophylaxisShort Communication Published on 2021-10-282022-10-31 Journal: Future Virology [Category] COVID-19, [키워드] Phlomis aurea Abstract ACE2 acute lung injury ADME angiotensin-converting enzyme 2 binding candidate cell entry complex COVID-19 drug-likeness host cell in silico in vivo management material molecular docking parameters predicted Prophylactic Prophylaxis protective role public health raised SARS-CoV-2 severity Spike protein urgency virus entry [DOI] 10.2217/fvl-2021-0031 PMC 바로가기 [Article Type] Short Communication
Computational guided identification of potential leads from Acacia pennata (L.) Willd. as inhibitors for cellular entry and viral replication of SARS-CoV-2Research Published on 2021-10-092022-10-31 Journal: Future Journal of Pharmaceutical Sciences [Category] COVID-19, [키워드] Acacia acute respiratory syndrome amino acid residue Analysis apigenin Apigenin-6-C-glucoside binding affinity Bioavailability caused cellular entry Compound coronavirus Coronavirus disease 2019 COVID-19 develop docking drug-likeness furin highest identify in-silico inhibit inhibitor inhibitors of SARS-CoV-2 interactions Isovitexin kaempferol Ligand M pro main protease MD simulation molecular molecular docking offer Other oxygen pandemic parameters pharmacophore plant protease Proteins reported residue Result SARS-CoV-2 selected Simulation study Toxicity viral replication [DOI] 10.1186/s43094-021-00348-7 PMC 바로가기 [Article Type] Research
Cyanobacterial metabolites as promising drug leads against the M pro and PL pro of SARS-CoV-2: an in silico analysis유망한 약물로서 시아 노 박테리아 대사 산물은 SARS-COV-2의 M Pro 및 PL PRO에 대한 이끌어 낸다 : AN Silico AnalysisArticle Published on 2021-10-012022-08-31 Journal: Journal of biomolecular structure & dynamics [Category] MERS, SARS, 치료제, [키워드] acute respiratory syndrome acute respiratory syndrome coronavirus Analysis antiviral drug antiviral drugs approach binding energy binding pocket carrageenan causative agent Compound coronavirus coronavirus disease Coronavirus disease 2019 COVID-19 cryptophycin cyanobacterial metabolites cylindrospermopsin deoxycylindrospermopsin drug-likeness effective effort exhibited facilitate followed by foundation in silico in silico analysis in vitro in vivo inhibitor inhibitory lack M pro metabolite metabolites MM-PBSA molecular molecular docking molecular dynamics Molecular dynamics simulation molecular dynamics simulations pandemic Papain Papain-like protease Pathologies Physicochemical properties physicochemical property polyprotein present protease Proteases Research research finding respiratory robust SARS-CoV-2 SARS-CoV-2 protease the SARS-CoV-2 Toxicity Treatment Viral viral replication were assessed [DOI] 10.1080/07391102.2020.1794972 PMC 바로가기 [Article Type] Article
Targeting SARS-CoV-2 spike protein of COVID-19 with naturally occurring phytochemicals: an in silico study for drug development자연 발생 파이토케미칼로 코로나19의 SARS-CoV-2 스파이크 단백질 표적화: 약물 개발을 위한 in silico 연구Article Published on 2021-10-012022-09-11 Journal: Journal of biomolecular structure & dynamics [Category] SARS, 신약개발, [키워드] ACE2 ACE2 receptor ACE2 receptors addition ADME Analysis angiotensin Angiotensin-converting enzyme anti-SARS-CoV-2 approved attachment binding binding free energy cascade cell surface receptor class class I fusion protein complex Compound COVID-19 disease drug-likeness engage enzyme FDA Fisetin flavonoids flavonoids and non-flavonoids free energy fusion fusion protein glycoprotein hACE2 HCQ Host host cell host cell surface host cells Hydroxychloroquine in silico indication Infection internalization membrane fusion molecular molecular docking molecular docking studies Molecular docking study molecular dynamics performed phytochemicals pre-fusion provided quercetin receptor Recognition SARS-CoV-2 SARS-CoV-2 spike protein spike spike glycoprotein Spike protein suggested targeting the SARS-CoV-2 tissue tropism transition Trigger viral envelope viral infection virus [DOI] 10.1080/07391102.2020.1796811 PMC 바로가기 [Article Type] Article
Bioguided Isolation of Cyclopenin Analogues as Potential SARS-CoV-2 M pro Inhibitors from Penicillium citrinum TDPEF34Article Published on 2021-09-152022-10-28 Journal: Biomolecules [Category] COVID-19, SARS, [키워드] analogue analysed anti-SARS-CoV-2 binding comparable Compound Critical cyclopenin docking drug candidates Drug discovery drug-likeness effective enzyme fungal H-bonding hydrophobic interactions identify in silico in vitro in vivo Infection information inhibit inhibiting inhibitors inhibitory activity Isolation M pro MPro molecular molecular dynamic simulations Mutation natural pandemic Penicillium Penicillium citrinum positive control Potential predicted protease reduce SARS-CoV-2 SARS-CoV-2 virus screened severity these compound Vaccine virulence virus [DOI] 10.3390/biom11091366 PMC 바로가기 [Article Type] Article
Accelerating antibiotic discovery through artificial intelligenceReview Article Published on 2021-09-092022-10-04 Journal: Communications Biology [Category] 신약개발, [키워드] antibiotic Antibiotics Antimicrobials Computational drug computational method computer-aided drug design de novo dimension Drug discovery drug-likeness drug-resistant Efficacy evolutionary arms race form inquiry invasive machine learning molecular offer Organisms pathogen peptides proliferation replaced reproducibility Research Stride therapy traits urgency [DOI] 10.1038/s42003-021-02586-0 PMC 바로가기 [Article Type] Review Article
In silico detection of inhibitor potential of Passiflora compounds against SARS-Cov-2(Covid-19) main protease by using molecular docking and dynamic analysesResearch article Published on 2021-09-012022-10-05 Journal: Journal of Molecular Structure [Category] 유전자 메커니즘, 치료기술, [키워드] ADME Analysis binding energy component Compound coronavirus COVID-19 Covid-19 main protease COVID-19 pandemic drug target drug-likeness effective feature Hydroxychloroquine inhibitor investigated Isoorientin Ligand ligands molecular molecular docking new strain Passiflora protease Saponarin shown specific treatment tested were used with COVID-19 Wuhan, China [DOI] 10.1016/j.molstruc.2021.130556 [Article Type] Research article
Targeting CoV-2 spike RBD and ACE-2 interaction with flavonoids of Anatolian propolis by in silico and in vitro studies in terms of possible COVID-19 therapeuticsArticle Published on 2021-08-302022-10-29 Journal: Turkish Journal of Biology [Category] COVID-19, [키워드] ACE-2 addition ADME Analysis AutoDock binding energy caffeic acid calculated Compound COVID-19 COVID-19 therapeutics distribution drug-likeness drugs eight ELISA exhibited ferulic acid hesperetin highest in silico in vitro in vitro study inhibitory inhibitory effect Interaction investigated metabolism molecular docking pinocembrin Propolis Protein RBD receptors S1 protein SARS-CoV-2 screening test targeting the SARS-CoV-2 virus were used [DOI] 10.3906/biy-2104-5 PMC 바로가기 [Article Type] Article
SARS-CoV-2 host cell entry: an in silico investigation of potential inhibitory roles of terpenoidsResearch Published on 2021-08-052022-10-30 Journal: Journal of Genetic Engineering & Biotechnology [Category] COVID-19, [키워드] Abietane diterpenes: Molecular docking ACE2 ACE2 binding African binding binding free energy catalytic Clustering analysis COVID-19 pandemic docked docking drug drug-likeness eight Entry inhibitor first stage hotspot human Angiotensin-converting enzyme in silico in vitro in vivo inhibiting inhibitory Interaction interactions MD simulation MERS-CoV molecular molecular docking analysis pentacyclic performed plant preserved protease Protein protein targets Proteins provide residue Result S2 subunit SARS-CoV SARS-CoV-2 SARS-CoV-2 host cell SARS-COV-2 infection SARS-CoV-2 spike protein screened serine 2 Spike protein stability supplementary material targeting targets terpenoids the RBD the SARS-CoV-2 therapeutic strategy TMPRSS2 trajectory transmembrane viral cell [DOI] 10.1186/s43141-021-00209-z PMC 바로가기 [Article Type] Research
Main protease inhibitors and drug surface hotspots for the treatment of COVID-19: A drug repurposing and molecular docking approachCOVID-19 치료를 위한 주요 프로테아제 억제제 및 약물 표면 핫스팟: 약물 용도 변경 및 분자 도킹 접근Article Published on 2021-08-012022-09-11 Journal: Biomedicine & pharmacotherapy = Biomédecine & phar [Category] Coronavirus, 신약개발, 치료법, 치료제, [키워드] Absorption active site Alpha Amino acid amino acids Analysis approach approved binding binding affinity clinical trial conducted conformational control groups COVID-19 Critical derivative determine distribution docked complexes drug Drug repurposing drug-likeness effective Efficacy Favipiravir glecaprevir HCV HIV hotspot in silico analysis in vivo inhibitor inhibitors investigated lack Lopinavir Main protease protein (MPP) inhibitors metabolism molecular docking molecular dynamics nelfinavir paritaprevir pharmacokinetics predicted protease Protease inhibitor Protein RdRP Remdesivir RNA RNA dependent RNA polymerase SARS-CoV-2 screened stability suggested the SARS-CoV-2 therapeutic therapeutic agent Treatment treatment of COVID-19 was performed [DOI] 10.1016/j.biopha.2021.111742 PMC 바로가기 [Article Type] Article