A novel class of broad-spectrum active-site-directed 3C-like protease inhibitors with nanomolar antiviral activity against highly immune-evasive SARS-CoV-2 Omicron subvariantsCoronaviruses Published on 2023-08-232024-09-05 Journal: Emerging Microbes & Infections [Category] update2024, [키워드] 3CLpro inhibitor combination therapy computer-aided drug design SARS-CoV-2 3CLpro SARS-CoV-2 Omicron subvariants [DOI] 10.1080/22221751.2023.2246594 PMC 바로가기 [Article Type] Coronaviruses
Genetic conservation across SARS-CoV-2 non-structural proteins – Insights into possible targets for treatment of future viral outbreaksReview Published on 2023-03-102024-09-05 Journal: Virology [Category] update2024, [키워드] bioinformatics computer-aided drug design conservation Group IV viruses Non-structural proteins (NSPs) SARS-CoV-2 Sequence alignment Small molecule inhibitors [DOI] 10.1016/j.virol.2023.02.011 PMC 바로가기 [Article Type] Review
Modern drug discovery for inflammatory bowel disease: The role of computational methodsReview Published on 2023-01-142024-09-04 Journal: World journal of gastroenterology [Category] 대상포진, [키워드] computer-aided drug design Genome-wide association study Inflammatory bowel disease Janus kinase molecular docking Molecular dynamics simulation [DOI] 10.3748/wjg.v29.i2.310 PMC 바로가기 [Article Type] Review
Targeting SARS-CoV-2 papain-like protease in the postvaccine eraArticle Published on 2022-11-012022-11-15 Journal: Trends in pharmacological sciences [Category] SARS, 치료제, [키워드] approval artificial intelligence Compound computer-aided drug design COVID-19 Critical direct-acting antiviral drug drugs expected global healthcare Host innate immune response methodology Papain-like protease PLPro Rapid responses SARS-CoV-2 SARS-CoV-2 protein Small molecules small molecules. targeting therapeutic target Vaccine viral replication waning immunity while [DOI] 10.1016/j.tips.2022.08.008 PMC 바로가기
In silico investigation and potential therapeutic approaches of natural products for COVID-19: Computer-aided drug design perspectiveArticle Published on 2022-08-222022-11-16 Journal: Frontiers in Cellular and Infection Microbiology [Category] SARS, 신약개발, [키워드] absence acute respiratory syndrome alkaloids analyzed anti-SARS-CoV-2 approach approved assist binding binding energy caused Clinicians Compound computer-aided drug design contribute coronavirus COVID-19 death derivative determine Diseases drug candidate drug design Drug discovery drugs effective facilitate highest in silico Ligand mechanism Medicines natural natural products Perspective pharmacological physician phytochemical Practitioner public health RdRP reported Research researcher researchers RNA polymerase Safe SARS-CoV-2 SARS-CoV-2 main protease subsequent therapeutic Therapeutic approach therapeutic molecules therapeutic target took place Toxicity Treatment vaccination viral replication Virtual screening [DOI] 10.3389/fcimb.2022.929430 PMC 바로가기
Neuropilin (NRPs) Related Pathological Conditions and Their Modulators뉴로필린(NRP) 관련 병리학적 상태 및 조절인자Review Published on 2022-07-292022-09-11 Journal: International Journal of Molecular Sciences [Category] COVID19(2023년), SARS, 변종, [키워드] ACE2 addition Analysis antagonists Cancer clinical disease Community computer-aided drug design condition COVID-19 COVID-19 research Diversity foci form homologous human body in silico in silico drug design joint Last Ligand ligands modulator neuropathic neuropathic pain neuropilin neuropilins NRP1 Pain pathological pathological conditions pathological role peptidomimetics physiological receptor receptor modulator design small molecule small-molecule antagonists. splice the SARS-CoV-2 therapeutic tissue transmembrane glycoprotein variant variety vertebrates viral entry [DOI] 10.3390/ijms23158402 PMC 바로가기 [Article Type] Review
A multilevel approach for screening natural compounds as an antiviral agent for COVID-19COVID-19에 대한 항바이러스제로서 천연 화합물을 스크리닝하기 위한 다단계 접근법Article Published on 2022-06-012022-09-11 Journal: Computational biology and chemistry [Category] COVID19(2023년), SARS, 신약개발, 치료제, [키워드] analyses Analysis analyzed Antiviral approach attachment AutoDock vina Cluster analyses Compound computer-aided drug design COVID-19 database DFT disrupt docked docking domain drug drug design drug treatments drug-likeness effort exploratory Frame high-affinity binding host cell host cells identify inhibitor inhibitors Interaction ligands machine learning approach machine learning approaches Prevent Principal component principal component analysis protein-ligand interaction protocol RBD RBD domain RBD region SARS-CoV-2 spike receptor-binding domain Spread the RBD therapeutic agent was performed [DOI] 10.1016/j.compbiolchem.2022.107694 PMC 바로가기 [Article Type] Article
Artificial intelligence and machine learning approaches for drug design: challenges and opportunities for the pharmaceutical industries약물 설계를 위한 인공 지능 및 기계 학습 접근 방식: 제약 산업의 도전과 기회Review Published on 2022-06-012022-09-11 Journal: Molecular diversity [Category] 신약개발, [키워드] addition applied artificial artificial intelligence available data clinical clinical trial clinical trials compounds computer-aided drug design costly Critical critical point decrease deep deep learning Developing disease drug design drug target drugs imaging information intractable machine machine learning machine learning approach momentum overcome pharmaceutical industry Pharmaceutical industry. raised Research resource spread of COVID-19 step Trial Virtual screening [DOI] 10.1007/s11030-021-10326-z PMC 바로가기 [Article Type] Review
D3AI-CoV: a deep learning platform for predicting drug targets and for virtual screening against COVID-19D3AI-CoV: 약물 표적 예측 및 COVID-19에 대한 가상 스크리닝을 위한 딥 러닝 플랫폼Article Published on 2022-05-132022-09-11 Journal: Briefings in Bioinformatics [Category] COVID19(2023년), SARS, 신약개발, 치료제, [키워드] approach AUC characteristic composed Compound computer-aided drug design COVID-19 COVID-19 treatment cycle D3AI-CoV deep learning Drug discovery Drug repurposing Drug screening drug target DrugBank drugs effective drug IMPROVE inactive independent mechanism online tool platform powerful tool Predictive receiver receiver operating characteristic reported target target prediction target protein Treatment Virtual screening web application [DOI] 10.1093/bib/bbac147 PMC 바로가기 [Article Type] Article
Targeting SARS-CoV-2 Nsp12/Nsp8 interaction interface with approved and investigational drugs: an in silico structure-based approach승인 및 연구 약물과 SARS-CoV-2 Nsp12/Nsp8 상호 작용 인터페이스 표적화: in silico 구조 기반 접근Article Published on 2022-02-012022-09-11 Journal: Journal of biomolecular structure & dynamics [Category] COVID19(2023년), SARS, 변종, 신약개발, [키워드] analysed Analysis approach approved binding binding pocket complex complexes Compound computer-aided drug design conserved COVID-19 cytosine drug drug repositioning enzyme Enzymes highest binding affinity in silico in viral in vivo inhibitors Interaction interruption isolate Ligand MD simulation mutant Mutation mutation analysis mutations Nebivolol Nsp12 NSP8 P323L mutation Prevent Protein protein-ligand remained Replication RNA RNA polymerase RNA-dependent RNA polymerase RX-3117 SARS-CoV-2 screened selected sequence Sequence analysis stability targeting tested Treatment viral replication wild-type [DOI] 10.1080/07391102.2020.1819882 PMC 바로가기 [Article Type] Article