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
Drugs repurposing against SARS-CoV2 and the new variant B.1.1.7 (alpha strain) targeting the spike protein: molecular docking and simulation studiesResearch article Published on 2021-08-172022-10-05 Journal: Heliyon [Category] 신약개발, [키워드] ACE2 receptor ADME Alpha Alpha strain modelled Analysis B.1.1.7 binding affinities binding affinity binding energy computational approach conivaptan coronavirus 2 COVID-19 pandemic Critical death dominant drug Drug repurposing FDA approved drug higher affinity host cell in silico Interaction molecular docking Molecular docking study Molecular dynamics and simulation PDB residues respiratory responsible SARS-CoV2 SARS-CoV2 spike protein simulation studies Simulation study Spike protein supported the spike protein United Kingdom variant virion [DOI] 10.1016/j.heliyon.2021.e07803 [Article Type] Research article
Pharmacophore-Based Virtual Screening, Quantum Mechanics Calculations, and Molecular Dynamics Simulation Approaches Identified Potential Natural Antiviral Drug Candidates against MERS-CoV S1-NTDArticle Published on 2021-08-172022-10-30 Journal: Molecules [Category] COVID-19, [키워드] ADME Analysis antiviral drug Arabian Peninsula binding free energy binding site Bioactivity blocking candidate cause Compound compounds coronavirus DFT docking drug Dynamics effective evaluated exhibited facilitate Fatality rate FMO Homo host protein Human human host cells Identified identify Initially LUMO Mechanics MERS-CoV Middle East MM/GBSA molecular molecular docking molecular dynamics Molecular dynamics simulation N-terminal domain natural natural antiviral NTD pathogen performed pharmacophore modeling Potential predicted Protein quantum quantum mechanical calculation reactivity recognize reported Respiratory illness respiratory syndrome coronavirus retrieved S1 subunit S1-NTD Screening selected Simulation Sophoricoside stability Support Toxicity variety Virtual screening virus zoonotic [DOI] 10.3390/molecules26164961 PMC 바로가기 [Article Type] Article
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
ADME and Pharmacokinetic Properties of Remdesivir: Its Drug Interaction PotentialReview Published on 2021-07-082022-10-28 Journal: Pharmaceuticals [Category] COVID-19, [키워드] activated ADME antiviral activity beta coronavirus Carboxylesterases caused clinician Comorbidities Complication coronavirus 2 COVID-19 COVID-19 patients COVID-19 treatment guideline cytochrome P450 distribution domain drug drug interaction drug regimen drug-drug interaction Ebola virus enzyme evaluated future work global pandemic Healthcare systems information lack medication metabolism metabolite nucleotide P450 pandemic pharmacokinetics Potential Prevent property Remdesivir Replication reported respiratory RNA SARS-CoV-2 tested the SARS-CoV-2 therapeutic transporter Treatment treatment regimens WHO World Health Organization [DOI] 10.3390/ph14070655 PMC 바로가기 [Article Type] Review
Identification of new anti-nCoV drug chemical compounds from Indian spices exploiting SARS-CoV-2 main protease as targetSARS-CoV-2 주요 프로테아제를 표적으로 이용하는 인도 향신료에서 새로운 항 nCoV 약물 화합물 식별Article Published on 2021-06-012022-08-31 Journal: Journal of biomolecular structure & dynamics [Category] MERS, SARS, 치료제, [키워드] active site ADME Amino acid amino acid residue amino acid residues analyzed Anti-viral anti-viral drug applied approach AutoDock binding affinity bioinformatics can be used Carnosol caused chemical compounds clinical trials Compound Corona virus corona virus disease-2019 (COVID-19) coronavirus coronavirus disease Coronavirus disease-19 COVID-19 database drug design Drug discovery drug target effort exhibited Health Health crisis highest binding affinity human population hydrogen hydrogen-bonding interaction identification inhibitor inhibitors of SARS-CoV-2 Interaction MD simulation MD simulations molecular molecular docking MPro nCoV novel Novel coronavirus Novel coronavirus (nCoV) novel coronavirus main protease (SARS-CoV-2 Mpro). pandemic protease Protein PubChem database raccoon SARS-CoV-2 main protease SARS-CoV-2 Mpro screened the disease these compounds unavailability Vaccine Virtual screening virus Zinc ZINC database [DOI] 10.1080/07391102.2020.1763202 PMC 바로가기 [Article Type] Article
Molecular Docking and Dynamics Simulation Study of Hyrtios erectus Isolated Scalarane Sesterterpenes as Potential SARS-CoV-2 Dual Target InhibitorsArticle Published on 2021-05-012022-10-28 Journal: Biology [Category] COVID-19, [키워드] Hyrtios erectus ADME adopted antiviral agent applied approach binding affinity calculated candidate caused Clinical data complexes Compound compounds concerning coronavirus COVID-19 derivative docking docking score dual-target docking Dynamics effective Efficiency exhibited Healthcare system inhibitors Interaction Isolated ligands main protease MD simulation molecular molecular docking Molecular dynamics simulation nine Nsp15 endoribonuclease outbreak pandemic pandemic coronavirus parameters Potential predicted protease provided purified Red Red Sea residue Safe SARS-CoV-2 scalarane sesterterpenes Scientific community simple Simulation stability supported target targets therapeutic intervention utility [DOI] 10.3390/biology10050389 PMC 바로가기 [Article Type] Article
Potential inhibitors interacting in Neuropilin-1 to develop an adjuvant drug against COVID-19, by molecular dockingResearch article Published on 2021-03-012022-10-05 Journal: Bioorganic & Medicinal Chemistry [Category] SARS, 치료제, [키워드] ADME Amino acid antivirals complementary Compound COVID-19 COVID-19 pandemic determine develop drug Drug by docking human cells humans infection process inhibitor Interaction molecular docking Neuropilin-1 NRP1 pharmacological Potential Probability Safe SARS-CoV-2 specific treatment Toxicity virus was performed [DOI] 10.1016/j.bmc.2021.116040 [Article Type] Research article
In Silico Screening of Natural Products Isolated from Mexican Herbal Medicines against COVID-19COVID-19에 대한 멕시코 약초에서 분리된 천연 제품의 실리코 스크리닝Communication Published on 2021-02-042022-08-31 Journal: Biomolecules [Category] MERS, 신약개발, [키워드] (quercetin ADME aesculin Analysis Antiviral compounds appear aucubin chemoinformatics cichoriin Compound coumarin COVID-19 COVID-19 pandemic criteria develop distribution docking docking analysis Drug development emodin Herbal identify in silico Isolated kaempferol life lung Luteolin matricin Medicine metabolism natural natural products novel molecule novel molecules pharmacokinetic pharmacological treatments plants product Protein quercetin Research Safe SARS-CoV-2 SARS-CoV-2 virus Screening tartaric acid the SARS-CoV-2 virus therapeutic Treatment Vaccine [DOI] 10.3390/biom11020216 PMC 바로가기 [Article Type] Communication
In silico screening of potential anti-COVID-19 bioactive natural constituents from food sources by molecular docking분자 도킹을 통해 식품 공급원에서 잠재적인 항-COVID-19 생리활성 천연 성분의 실리코 스크리닝Article Published on 2021-02-012022-08-31 Journal: Nutrition (Burbank, Los Angeles County, Calif.) [Category] MERS, SARS, 치료제, [키워드] 3CL 3CL pro ACE2 acting acute respiratory syndrome acute respiratory syndrome coronavirus acute respiratory syndrome coronavirus 2 ADME angiotensin Angiotensin-converting enzyme angiotensin-converting enzyme 2 Antiviral Autodock Vina software blackberry Chinese Chinese hawthorn and blackberry Compound content coronavirus COVID-19 distribution docking enzyme evaluated followed by Infection mechanism mechanism of action Medicine metabolism molecular docking outbreak Pharmacology Prevent promise Red Red wine respiratory SARS-CoV-2 SARS-CoV-2 3CL hydrolytic enzyme. selected severe acute respiratory syndrome Coronavirus speculation System Traditional Traditional Chinese medicine Virtual screening was determined [DOI] 10.1016/j.nut.2020.111049 PMC 바로가기 [Article Type] Article