Repurposing Multiple-Molecule Drugs for COVID-19-Associated Acute Respiratory Distress Syndrome and Non-Viral Acute Respiratory Distress Syndrome via a Systems Biology Approach and a DNN-DTI Model Based on Five Drug Design Specifications5가지 약물 설계 사양을 기반으로 하는 시스템 생물학 접근법 및 DNN-DTI 모델을 통한 COVID-19 관련 급성 호흡곤란 증후군 및 비바이러스성 급성 호흡곤란 증후군에 대한 다분자 약물 용도 변경Article Published on 2022-03-262022-09-11 Journal: International Journal of Molecular Sciences [Category] MERS, SARS, 바이오마커, 신약개발, 유전자 메커니즘, [키워드] acute respiratory distress acute respiratory distress syndrome advance AIC Akaike information criterion approach ARDS Biology Biomarker Biomarkers candidate drug candidate drugs clinical manifestation clinical manifestations convenience coronavirus disease Coronavirus disease 2019 COVID-19 COVID-19 patients COVID-19-associated ARDS criterion database deep neural network drug drug candidate drug design drug target drug-likeness drug-target DTI model Epidemic Epigenetic etiologic mechanism excretion False positive False positives Genetic help host-pathogen RNA-Seq data HPI-GWGEN information Interaction KEGG mechanism Mitigation Model morbidity morbidity and mortality non-viral ARDS Pathogenesis pathogenic pathophysiology pathway Pathways PNP predict predicted Regulation repurposing respiratory respiratory distress RNA sequencing SARS-CoV-2 sensitivity signaling pathway specification syndrome System Systems biology therapeutic option Therapeutic treatment Toxicity [DOI] 10.3390/ijms23073649 PMC 바로가기 [Article Type] Article
In silico discovery of 3 novel quercetin derivatives against papain-like protease, spike protein, and 3C-like protease of SARS-CoV-2Research Published on 2022-03-092022-10-30 Journal: Journal of Genetic Engineering & Biotechnology [Category] COVID-19, [키워드] 3CLpro Analysis Anti-inflammatory antioxidant Antiviral antiviral activity antiviral drug AutoDock binding binding affinity binding energy complexes Compound conducted Coordinate coordinates coronavirus COVID-19 disease database derivative docking domain drug-likeness Efficacy evaluate filtered highest highest binding affinity identify immune Immunity immunomodulatory Interaction Kyoto Ligand modulated modulation molecular docking normal normal mode analysis Papain-like protease pathway physical PLPro positive predicted protease Protein protein-ligand Proteins quercetin quercetin derivatives Remdesivir reported responsible Result SARS-CoV-2 scored Simulation study Spike protein stability Standard target was done was performed was used were recorded [DOI] 10.1186/s43141-022-00314-7 PMC 바로가기 [Article Type] Research
Virtual Screening of Natural Chemical Databases to Search for Potential ACE2 InhibitorsArticle Published on 2022-03-072022-10-30 Journal: Molecules [Category] COVID-19, [키워드] ACE2 acute lung injury acute respiratory syndrome ADME Angiotensin-converting enzyme binding affinity binding mode calculated Chemical Compound conditions coronavirus coronavirus disease COVID-19 database diabetes disease Diseases Drug discovery drug target drug-likeness evaluate function Glide Health host cell host receptor inhibition activity inhibitor inhibitors Interaction Ligand modulation molecular Molecular dynamics simulation multifunctional protein natural natural products outbreak ovarian cancer performed Potential predicted Prevent Protein RAS Receptor binding domain Result S-protein SARS-CoV-2 Screening TargetMol the SARS-CoV-2 Virtual screening virus [DOI] 10.3390/molecules27051740 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
Antiviral activity of traditional medicinal plants from Ayurveda against SARS-CoV-2 infectionSARS-CoV-2 감염에 대한 아유르베다 전통 약용 식물의 항바이러스 활성Article Published on 2022-03-012022-09-11 Journal: Journal of biomolecular structure & dynamics [Category] SARS, 치료제, [키워드] ACE2 ACE2 receptor amarogentin Analysis angiotensin Antiviral antiviral activity antiviral role apoptotic pathway approach attachment inhibitor Ayurveda belladonnine COVID-19 criteria demonstrated disease drug design drug-likeness drug-target interaction Drug-target interactions Efficacy etiological agent G-protein gene network gene network analysis highest affinity Host membrane protein MOST Necrosis network analysis nuclear parameter pathway Pathways pharmacokinetic pharmacokinetics Phosphorylation plant positive potential therapy predicted Protein protein kinase Protein kinase B receptor Regulation responsible SARS-CoV-2 SARS-COV-2 infection secretion Serine Signaling spike glycoprotein Structure-based drug design suggested target target prediction. Toxicity Transport Tumor tumor necrosis tumor necrosis factor Vaccine was performed [DOI] 10.1080/07391102.2020.1832577 PMC 바로가기 [Article Type] Article
In vitro testing and computational analysis of specific phytochemicals with antiviral activities considering their possible applications against COVID-19Research article Published on 2022-02-012022-10-05 Journal: South African Journal of Botany [Category] 신약개발, 치료제, [키워드] Analysis Anti-inflammatory antioxidant Antioxidative antiviral activity Antiviral products antiviral property AutoDock Biflavonoid biflavonoids binding affinity biological activity calculate candidate Characteristics Chinese coefficient Compound compounds computational analysis COVID-19 docking docking score drug-likeness Effect electrostatic examined Features free radical identify in vitro Inflammation Interaction investigated LPS macrophages molecular MPro Partition proinflammatory mediator quantum SARS-CoV-2 scavenging selected stimulated suggested tested the SARS-CoV-2 virus thermodynamic was performed [DOI] 10.1016/j.sajb.2022.02.009 [Article Type] Research article
Antiviral Effects of Artemisinin and Its Derivatives against SARS-CoV-2 Main Protease: Computational Evidences and Interactions with ACE2 Allelic VariantsArticle Published on 2022-01-222022-10-28 Journal: Pharmaceuticals [Category] COVID-19, [키워드] ACE2 ACE2 allelic variants acute respiratory syndrome allelic variant allelic variants antiviral activity Artemisinin binding affinity binding interactions Bioavailability complex Compound computational approach coronavirus coronavirus disease COVID-19 Cys145 dependent on derivative drug-likeness Effect enzyme evaluate explain Fighting Frame Hydrogen bond in silico Infection inhibit Interaction investigated main protease (Mpro) manifested molecular molecular dynamics MPro outlined pharmacokinetic protease recent reported Research residue SARS-CoV-2 SARS-COV-2 infection selected Spike protein stability the SARS-CoV-2 trajectory was recorded [DOI] 10.3390/ph15020129 PMC 바로가기 [Article Type] Article
An Evaluation of the Potential of Essential Oils against SARS-CoV-2 from In Silico Studies through the Systematic Review Using a Chemometric ApproachSystematic Review Published on 2021-11-102022-10-28 Journal: Pharmaceuticals [Category] COVID-19, [키워드] Analysis anti-SARS-CoV-2 Anti-SARS-CoV-2 Activity Antiviral antiviral activity binding affinity Bioactivity Cedrus libani Compound compounds COVID-19 drug drug-likeness effective eligibility criteria eligible Essential essential oil Eugenia evaluated help hierarchical cluster analysis (HCA) highest identify in vitro in vivo Oil pharmacokinetic physicochemical plant species Potential predicted reported retrieved review SARS-CoV-2 Seven systematic literature search target proteins Toxicity volatile compound Zataria Zingiber [DOI] 10.3390/ph14111138 PMC 바로가기 [Article Type] Systematic Review
Molecular docking and pharmacokinetic studies of phytocompounds from Nigerian Medicinal Plants as promising inhibitory agents against SARS-CoV-2 methyltransferase (nsp16)Research Published on 2021-11-092022-10-30 Journal: Journal of Genetic Engineering & Biotechnology [Category] COVID-19, [키워드] Anacardium Analysis binding affinity Cell cells China circulation COVID-19 Crinum death docking docking score dose drug design drug-likeness Efficacy identify in silico in vitro in vivo index case inhibit SARS-CoV-2 inhibitory inhibitory activity Innate immunity Ligand mechanisms methyltransferase Molecular docking study molecular target more difficult nsp16 performed pharmacokinetic pharmacokinetics Phytocompounds plant Prevent quercetin Replication reported Result Salvia officinalis SARS-CoV-2 SARS-CoV-2 viral RNA stability supplementary material survival therapeutic agent unique Vaccine variants of SARS-CoV-2 virulent virus detection [DOI] 10.1186/s43141-021-00273-5 PMC 바로가기 [Article Type] Research
In silico validation of coumarin derivatives as potential inhibitors against Main Protease, NSP10/NSP16-Methyltransferase, Phosphatase and Endoribonuclease of SARS CoV-2Article Published on 2021-11-012022-10-04 Journal: Journal of biomolecular structure & dynamics [Category] SARS, 신약개발, [키워드] ADME ADME/T ADP Analysis approach binding binding free energy caused combination therapy Compound coronavirus 2 coumarin COVID-19 COVID-19 infection derivative develop docked docking docking result docking score drug Drug repurposing drug-likeness endoribonuclease enzyme FIVE help identification IMPROVE in silico information inhibitor inhibitory activity Ligand LLC MD simulation molecular pandemic performed protease Protein provide radius of gyration receptor receptor protein respiratory RMSD SARS CoV-2 SARS-CoV-2 Seven stability therapy Treatment USA Virtual screening virus was performed were used WHO [DOI] 10.1080/07391102.2020.1808075 PMC 바로가기 [Article Type] Article