Identification of raloxifene as a novel α-glucosidase inhibitor using a systematic drug repurposing approach in combination with cross molecular docking-based virtual screening and experimental verificationResearch article Published on 2022-01-012022-10-05 Journal: Carbohydrate Research [Category] 신약개발, [키워드] Alanine amino acid residue analyses approach binding binding affinity binding free energy Combination Contact Critical cross Cross molecular docking database demonstrated diabetes drug Drug repurposing Efficacy FDA identification identify in silico in vitro activity inhibitor interactions molecular Molecular docking study Molecular dynamics simulation molecular dynamics simulations molecular mechanism Mutagenesis performed physiological condition Protein Proteins raloxifene screened stability Toxicity Treatment Virtual screening α-Glucosidase inhibitor [DOI] 10.1016/j.carres.2021.108478 [Article Type] Research article
Understanding the activating mechanism of the immune system against COVID-19 by Traditional Indian Medicine: Network pharmacology approach전통 인도 의학에 의한 COVID-19에 대한 면역 체계의 활성화 메커니즘 이해: 네트워크 약리학 접근Article Published on 2022-01-012022-09-11 Journal: Advances in protein chemistry and structural biolo [Category] SARS, 신약개발, 유전자 메커니즘, [키워드] ACE activating acute respiratory syndrome coronavirus acute respiratory syndrome coronavirus 2 alarm Algorithm alternative medicine approach approved betulinic acid biological process cathepsin cathepsin B cathepsin L cellular clinical trials Compound compounds coronavirus 2 COVID-19 COVID-19 infection determine disease DPP4 drug drug design drug target effective EGFR Emergency use enrichment analyses enrichment analysis Evolution functions gene-gene interaction globe HDAC2 identify IL6 immune system Interaction involved JACOM Kabasura kudineer mechanism medication Medicine molecular docking studies Molecular docking study molecular functions Mutation network network pharmacology Nilavembu kudineer pandemic pathway Pathways performed phenyl plant plants Potential treatment predict raising respiratory RIPK1 SARS-CoV-2 severe acute respiratory syndrome Coronavirus severe acute respiratory syndrome coronavirus 2 Side effects target targets the SARS-CoV-2 Traditional Traditional Indian Medicine. Transmission transmissions treat treating COVID-19 understanding Vaccine VEGFA Virtual screening was used [DOI] 10.1016/bs.apcsb.2021.11.007 PMC 바로가기 [Article Type] Article
A Dispersion Corrected DFT Investigation of the Inclusion Complexation of Dexamethasone with β-Cyclodextrin and Molecular Docking Study of Its Potential Activity against COVID-19β-Cyclodextrin과 Dexamethasone의 포함 복합체에 대한 분산 수정 DFT 조사 및 COVID-19에 대한 잠재적 활성에 대한 분자 도킹 연구Article Published on 2021-12-152022-09-10 Journal: Molecules [Category] SARS, 치료제, [키워드] β-cyclodextrin 6LU7 active site active sites activity approach AutoDock AutoDock vina binding Bioavailability calculated Cavity characterization complex complexation computation COVID-19 Density functional theory Dexamethasone DFT-D4 dispersion encapsulation ENhance free energy functional hydrogen Hydrogen bond hydrogen bonds inhibitor inhibitory activity Interaction investigated investigation molecular docking Molecular docking study non-covalent interactions PDB PDB ID PDB ID: 6LU7 Potential predicted protease Protease inhibitor Protein reducing SARS CoV-2 Side effects significantly target protein therapeutic activity van der Waal van der Waals interactions was performed [DOI] 10.3390/molecules26247622 PMC 바로가기 [Article Type] Article
A hydrated 2,3-diaminophenazinium chloride as a promising building block against SARS-CoV-2Article Published on 2021-11-302022-10-04 Journal: Scientific Reports [Category] SARS, 치료제, [키워드] aerobic Analysis Bacteria Bacterial binding binding energy Biotechnology catalytic Cell Chemistry chloride chloride ion Cluster complex complexes Computational models Concentration contribute crystal diffusion method Drug discovery ecological Efficiency Escherichia coli exhibit function inhibition zone iron(III M pro Microbiology molecular Molecular docking study Molecular dynamics simulation non-structural protein NSP2 pathogen pathogenicity pneumoniae producing protease Remdesivir SARS-CoV-2 Secondary Metabolite strain Streptococcus pneumoniae Structural analysis Structure therapeutic viability X-ray [DOI] 10.1038/s41598-021-02280-5 PMC 바로가기 [Article Type] Article
Ginger from Farmyard to Town: Nutritional and Pharmacological ApplicationsPharmacology Published on 2021-11-262022-10-31 Journal: Frontiers in Pharmacology [Category] COVID-19, [키워드] in silico molecular docking studies Zingiber officinale activity analogues Anti-inflammatory application binding affinity biological activities booster clinical trial clinical trials components Compound condition diabetes disease Effects Evidence ginger gingerols and shogaols Glycosides Health in silico Increasing indicated Inflammation Insomnia intestinal male memory Molecular docking study nausea nutritional composition obesity Pain pharmacological protective effect provide receptor protein SARS-CoV-2 Shogaol Steroids stomach ache urinary tract infections vomiting Zingiber [DOI] 10.3389/fphar.2021.779352 PMC 바로가기 [Article Type] Pharmacology
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
Naturally Available Flavonoid Aglycones as Potential Antiviral Drug Candidates against SARS-CoV-2Article Published on 2021-10-292022-10-30 Journal: Molecules [Category] COVID-19, SARS, [키워드] Anastatica hierochuntica Citrus reticulate in vitro screening Kickxia aegyptiaca aglycone Analysis Anastatica candidate carried Citrus co-crystallized Combination Compound drug Effects evaluated examined flavonoid flavonoid aglycones highest hydrolyzed identify in vitro in vivo inflammatory disease inhibitor metabolite methanol molecular docking Molecular docking study MPro Naturally Potential reference standard SARS-CoV-2 SARS-CoV-2 main protease SARS-CoV-2 Mpro Structure therapeutic potential these compound virus inhibition [DOI] 10.3390/molecules26216559 PMC 바로가기 [Article Type] Article
Identification of potential drug candidates to combat COVID-19: a structural study using the main protease (mpro) of SARS-CoV-2COVID-19 : SARS-COV-2의 주요 프로테아제 (MPRO)를 사용한 구조적 연구Article Published on 2021-10-012022-08-31 Journal: Journal of biomolecular structure & dynamics [Category] MERS, SARS, 신약개발, 치료제, [키워드] active site best calculate Cangrelor caused Cobicistat Compound computational studies conditions contrast agent Corona Corona virus COVID 19 COVID-19 COVID-19 disease database docking drug drug candidate Drug repurposing drug target drugs effective effective drug effective drugs enzyme FDA approved drug Fortovase global pandemic Gromacs health emergency HIV hour identification imperative inhibitor Iopromide majority MD simulation molecular molecular docking studies Molecular docking study MPro non-structural protein non-structural proteins outbreak pandemic performed processing protease SARS-CoV-2 SARS-CoV-2 virus stability the disease the SARS-CoV-2 virus translated treating COVID-19 Viral Viral RNA Virtual screening virus while Zinc ZINC database [DOI] 10.1080/07391102.2020.1798286 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
Fluoxetine hydrochloride loaded lipid polymer hybrid nanoparticles showed possible efficiency against SARS-CoV-2 infectionFluoxetine hydrochloride가 탑재된 지질 고분자 하이브리드 나노 입자는 SARS-CoV-2 감염에 대해 가능한 효율성을 보여주었습니다Article Published on 2021-09-252022-09-11 Journal: International journal of pharmaceutics [Category] SARS, 신약개발, [키워드] acute respiratory syndrome coronavirus Affect Anti-inflammatory anticoagulant effects antidepressant Antiviral approach approved drug binding energy cells cellular coronavirus COVID 19 COVID-19 COVID-19 pandemic disease drug Drug repurposing drugs Economy Efficiency encapsulation ENhance fibroblast Fluoxetine Fluoxetine hydrochloride global health Health Human hydrogen Hydrogen bond Interaction Lipid Lipid polymer hybrid lung management molecular docking molecular docking studies Molecular docking study optimization Paroxetine performed Polymer predict protease repurposing respiratory SARS-COV-2 infection SARS-CoV-2 main protease selective Serotonin serotonin reuptake inhibitor severe acute respiratory syndrome Coronavirus severe acute respiratory syndrome coronavirus 2 SSRIs. suggested therapeutic activity Treatment zeta potential [DOI] 10.1016/j.ijpharm.2021.121023 PMC 바로가기 [Article Type] Article