Discovery of Pyrano[2,3- c ]pyrazole Derivatives as Novel Potential Human Coronavirus Inhibitors: Design, Synthesis, In Silico, In Vitro, and ADME StudiesArticle Published on 2024-02-022024-09-05 Journal: Pharmaceuticals [Category] update2024, [키워드] ADME COVID-19 DFT docking MD pyrano[2,3-c]pyrazole SARS-CoV2 synthesis [DOI] 10.3390/ph17020198 PMC 바로가기 [Article Type] Article
Pharmacokinetics under the COVID-19 stormarticle Published on 2023-01-012024-09-02 Journal: British Journal of Clinical Pharmacology [Category] 대상포진, [키워드] ADME COVID-19 cytokine Drug-drug interactions PBPK PKPD [DOI] 10.1111/bcp.14668 PMC 바로가기 [Article Type] article
Regioselective Synthesis and Molecular Docking Studies of 1,5-Disubstituted 1,2,3-Triazole Derivatives of Pyrimidine NucleobasesArticle Published on 2022-12-022023-07-11 Journal: Molecules [Category] COVID19(2023년), [키워드] 1,2,3-triazoles ADME click chemistry Lewis acid molecular docking nucleobases. [DOI] 10.3390/molecules27238467 PMC 바로가기
In silico evaluation of Philippine Natural Products against SARS-CoV-2 Main ProteaseArticle Published on 2022-10-072022-11-15 Journal: Journal of molecular modeling [Category] COVID19(2023년), SARS, 변종, 치료제, [키워드] Activation acute respiratory syndrome ADME ADMET antiviral drug betweenness Betweenness centrality binding site catalytic dyad Clinical treatment complex coronavirus COVID-19 database docking experiments drugs enzyme highest in silico In silico methods in vitro in vivo inhibitor inhibitory inhibitory effect Ligand molecular docking molecular dynamics MPro mutated variant natural natural products network network analysis offer pandemic Population potential mechanism predicted product protease Protein reported residue responsible risk SARS-CoV-2 severe COVID-19 Spread the SARS-CoV-2 trajectory Vaccine Vaccines viral replication WHO World Health Organization [DOI] 10.1007/s00894-022-05334-1 PMC 바로가기
Potentiality of Moringa oleifera against SARS-CoV-2: identified by a rational computer aided drug design methodArticle Published on 2022-10-012023-07-06 Journal: Journal of biomolecular structure & dynamics [Category] COVID19(2023년), [키워드] ADME antiviral plant COVID-19 MD simulation MMPBSA molecular docking Moringa oleifera [DOI] 10.1080/07391102.2021.1898475
In-silico study for the screening and preparation of ionic liquid-AVDs conjugate to combat COVID-19 surgeResearch article Published on 2022-08-012022-10-05 Journal: The British journal of oral & maxillofacial surger [Category] 변종, 신약개발, 치료제, [키워드] abacavir acyclovir ADME Analysis Antiviral antiviral activity antiviral drug antiviral drugs binding energy blind caused Combination combination therapy complex conjugate Conjugates COVID-19 death DFT Diseases drug effective greater Ionic liquids MD simulation molecular molecular docking MPro pandemic performed protease recorded SARS-CoV-2 screened stability suggested target protein therapeutic Toxicity was done were used [DOI] 10.1016/j.molliq.2022.119277 [Article Type] Research article
In-Silico Screening and Molecular Dynamics Simulation of Drug Bank Experimental Compounds against SARS-CoV-2SARS-CoV-2에 대한 드럭뱅크 실험 화합물의 인-실리코 스크리닝 및 분자 역학 시뮬레이션Article Published on 2022-07-082022-09-11 Journal: Molecules [Category] COVID19(2023년), SARS, 치료제, [키워드] ADME Area Bank can be used Community Compound conditions Coronaviridae family docking drug Drug Bank Dynamics Effectiveness experimental drug Experimental drugs followed by group In-vitro Infection infection rate inhibitor molecular molecular docking molecular dynamics Molecular dynamics simulation Mutation performed Precision reason reduce replication-transcription complex replication-transcription complex. Research RNA RNA polymerase RNA-dependent RNA polymerase SARS-CoV-2 screened Screening Severe acute respiratory syndrome Simulation small molecule Small molecules stability surface surface area the Coronaviridae the patient the SARS-CoV-2 the vaccine the WHO thiophosphate thymidine Vaccine Virtual screening virus [DOI] 10.3390/molecules27144391 PMC 바로가기 [Article Type] Article
Drug repurposing for identification of potential spike inhibitors for SARS-CoV-2 using molecular docking and molecular dynamics simulations분자 도킹 및 분자 역학 시뮬레이션을 사용하여 SARS-CoV-2에 대한 잠재적 스파이크 억제제 식별을 위한 약물 용도 변경Article Published on 2022-07-012022-09-11 Journal: Methods (San Diego, Calif.) [Category] COVID19(2023년), SARS, 신약개발, 치료제, [키워드] ACE2 ACE2 receptor ADME administration Analysis angiotensin antiviral drugs approved drug Asthma average binding binding affinity candidate carried Compound COVID-19 COVID-19 pandemic COVID-19 treatment death develop docking drug Drug repurposing Efficacy estimates FIVE followed by free energy Hepatitis hepatitis C host cell hosts human Angiotensin-converting enzyme Human angiotensin-converting enzyme 2 identify Immunocompromised in silico Approach in vitro in vivo inhibitor Interaction leukotriene leukotriene receptor antagonist Ligand Lineage lineages membrane-bound molecular docking molecular dynamics Molecular dynamics simulation molecular dynamics simulations Multiple Multiple studies oral administration parameter plethora Protease inhibitor receptor antagonist recognize SARS-CoV-2 SARS-CoV-2 virus SARS‐CoV‐2 selected Simeprevir Spike protein Spike proteins tested the SARS-CoV-2 virus therapeutic treat Treatment variety virus WHO Zafirlukast [DOI] 10.1016/j.ymeth.2022.02.004 PMC 바로가기 [Article Type] Article
Predictive medicinal metabolites from Momordica dioica against comorbidity related proteins of SARS-CoV-2 infectionsSARS-CoV-2 감염의 동반 질환 관련 단백질에 대한 Momordica dioica의 예측 의약 대사 산물Article Published on 2022-07-012022-09-11 Journal: Journal of biomolecular structure & dynamics [Category] COVID19(2023년), SARS, 치료제, [키워드] ACE-2 ADME angiotensin angiotensin converting enzyme antidiabetic Antiviral binding binding affinities Blood brain barrier cardiovascular disease catechin comorbid comorbid condition comorbid conditions Comorbidity Compound correlated DDP4 diabetes dipeptidyl peptidase docking score DPP4 drugs enzyme exhibited Favipiravir flavonoid flavonoids gastrointestinal tract hederagenin Human Hydroxychloroquine immune immunomodulatory activities in silico in vitro investigated involved kidney ligands metabolite molecular molecular docking Momordica Momordica dioica oleanolic acid plant predicted protease Proteases Protein quercetin RdRP receptor reflect Remdesivir reported RNA-dependent RNA polymerase Safe SARS-CoV-2 SARS-COV-2 infection SARS-CoV-2 infections SARS-CoV-2 main protease significant interaction Spike protein the SARS-CoV-2 therapeutic viral entry viral proteases [DOI] 10.1080/07391102.2020.1868340 PMC 바로가기 [Article Type] Article
Design and various in silico studies of the novel curcumin derivatives as potential candidates against COVID-19 -associated main enzymesCOVID-19 관련 주요 효소에 대한 잠재적 후보로서 새로운 커큐민 유도체의 설계 및 다양한 in silico 연구Article Published on 2022-06-012022-09-11 Journal: Computational biology and chemistry [Category] COVID19(2023년), SARS, 치료제, [키워드] 3CLpro acute respiratory syndrome ADME Analysis Anti-inflammatory antioxidant Antiviral antiviral drug antiviral drugs Area binding binding score candidate caused Combination contagious contagious disease coronavirus coronavirus disease Coronaviruses COVID-19 Curcumin derivative disease docking drug drug design drugs Effectiveness enzyme Enzymes expected in silico inhibitor inhibitors Ligand MD simulation MD simulations Mechanics MM-PBSA molecular molecular docking studies Molecular dynamic Molecular mechanics Novel coronavirus novel coronavirus disease Nsp15 Nsp7 patients performed pharmacokinetic PLPro Protein protein complex residue Safe SARS-CoV-2 SARS-CoV-2 virus Severe acute respiratory syndrome shown Simulation spike surface surface area the SARS-CoV-2 virus therapeutic Toxicity was determined [DOI] 10.1016/j.compbiolchem.2022.107657 PMC 바로가기 [Article Type] Article