CROMATIC: Cro ss-Relationship Ma p of Cavi ti es from C oronavirusesCHROMATIC: 코로나바이러스의 Cavi 시간 교차 관계 지도Article Published on 2022-06-272022-09-11 Journal: Journal of Chemical Information and Modeling [Category] COVID19(2023년), SARS, 변종, [키워드] acute respiratory syndrome acute respiratory syndrome coronavirus alterations Analysis conserved coronavirus COVID-19 disease database drug candidates effective etiologic agent help high resolution highlighting identify Interaction MERS MERS-CoV molecular interaction Mutation performed Protein protocols Repository SARS-CoV SARS-CoV-2 SARS-CoV-2 spike variants Scientific community sequence severe acute respiratory syndrome Coronavirus severe acute respiratory syndrome coronavirus 2 similarity starting point Structure structures therapy Virtual screening X-ray [DOI] 10.1021/acs.jcim.2c00169 PMC 바로가기 [Article Type] Article
Repurposing benzbromarone as antifolate to develop novel antifungal therapy for Candida albicans벤즈브로마론을 항엽산으로 용도 변경하여 칸디다 알비칸스에 대한 새로운 항진균 요법 개발Article Published on 2022-06-182022-09-11 Journal: Journal of molecular modeling [Category] 신약개발, [키워드] Absorption Antifungal antifungal therapy approach Benzbromarone Biosynthesis Candida Candida albican Candida albicans candidiasis coenzyme complex complications Computational drug COVID-19 COVID-19 patient COVID-19 patients develop DHFR dihydrofolate drug resistance Effect enzyme folate Folic acid followed by fungal Fungal infection fungal infections Human identify Immunocompromised Infection inhibitor involved macromolecular Mild molecular molecular docking Mortality nucleotides Probability problem problems repurposing required responsible resulting Severe infection severe infections symptomatic systemic effect systemic effects tetrahydrofolate therapy toxic effects Treatment Virtual screening White-fungus. [DOI] 10.1007/s00894-022-05185-w PMC 바로가기 [Article Type] Article
Synergistic interactions of repurposed drugs that inhibit Nsp1, a major virulence factor for COVID-19COVID-19의 주요 독성 인자인 Nsp1을 억제하는 용도 변경 약물의 시너지 상호 작용Article Published on 2022-06-172022-09-11 Journal: Scientific Reports [Category] COVID19(2023년), SARS, 변종, 치료기술, 치료법, 치료제, [키워드] C-terminal Combination Compound COVID-19 Cytopathic effect expressed functional inhibit inhibited Interaction lung cells Montelukast Multiple Mutation nsp1 Ponatinib Protein Repurposed drug reversed Rilpivirine SARS-CoV-2 genome significantly synergistic the SARS-CoV-2 genome toxic effect toxic effects treat Virtual screening virulence virulence factor was used [DOI] 10.1038/s41598-022-14194-x PMC 바로가기 [Article Type] Article
In Silico Virtual Screening of Marine Aldehyde Derivatives from Seaweeds against SARS-CoV-2SARS-CoV-2에 대한 해조류의 해양 알데히드 유도체의 실리코 가상 스크리닝Article Published on 2022-06-162022-09-11 Journal: Marine Drugs [Category] COVID19(2023년), SARS, 치료제, [키워드] 3-hydroxybenzaldehyde 3,4-dihydroxybenzaldehyde 4-hydroxybenzaldehyde 6LU7 Absorption acute respiratory syndrome acute respiratory syndrome coronavirus acute respiratory syndrome coronavirus 2 addition aldehyde aldehyde derivatives Algorithm Analysis analyzed binding energy caused clinical trials Compound Computer simulation coronavirus coronavirus disease Coronavirus disease 2019 derivative derivatives disease distribution docking excretion exhibited global pandemic Health hepatotoxicity hydroxybenzaldehyde in silico indicated inhibitor Interaction metabolism molecular docking non-toxic outbreak PDB predicted protease Protein Data Bank protocol SARS-CoV-2 Screening seaweed severe acute respiratory syndrome Coronavirus therapeutic compound Therapeutic compounds these compound these compounds Toxicity Virtual screening [DOI] 10.3390/md20060399 PMC 바로가기 [Article Type] Article
Going Retro, Going Viral: Experiences and Lessons in Drug Discovery from COVID-19레트로화, 바이럴화: COVID-19 약물 발견의 경험과 교훈Article Published on 2022-06-142022-09-11 Journal: Molecules [Category] Coronavirus, COVID19(2023년), SARS, 신약개발, 치료제, [키워드] active site Antibiotics binding binding site Cell culture Clinical use computational studies Computational study COVID-19 COVID-19 pandemic develop docking drug Drug discovery drug target effective effort enzyme experience fidaxomicin flexible implication improvement in silico in vitro inhibit inhibitors lesson Ligand ligands Mutagenesis NiRAN nucleotide nucleotide analogs pace pathogen Pathogens predicted protein complex protein complexes RdRP researcher rifabutin rifamycins. RNA synthesis RNA-dependent RNA polymerase SARS-CoV-2 SARS-CoV-2 RdRp severity silico studies speed Spread throughput viral replication Virtual screening [DOI] 10.3390/molecules27123815 PMC 바로가기 [Article Type] Article
Venetoclax Decreases the Expression of the Spike Protein through Amino Acids Q493 and S494 in SARS-CoV-2Article Published on 2022-06-142023-07-09 Journal: Cells [Category] COVID19(2023년), [키워드] COVID-19 molecular docking molecular dynamics simulations SARS-CoV-2 Spike protein Virtual screening [DOI] 10.3390/cells11121924 PMC 바로가기
Discovery of novel SARS-CoV-2 inhibitors targeting the main protease M pro by virtual screenings and hit optimizationArticle Published on 2022-06-072023-07-01 Journal: Antiviral Research [Category] COVID19(2023년), SARS, [키워드] antivirals main protease Mpro SARS-CoV-2 Virtual screening [DOI] 10.1016/j.antiviral.2022.105350 PMC 바로가기 [Article Type] Article
Potential of antiviral peptide-based SARS-CoV-2 inactivators to combat COVID-19COVID-19 퇴치를 위한 항바이러스 펩티드 기반 SARS-CoV-2 불활성화제의 가능성Article Published on 2022-06-032022-09-11 Journal: PLoS ONE [Category] COVID19(2023년), SARS, 변종, 치료제, [키워드] acute respiratory syndrome acute respiratory syndrome coronavirus acute respiratory syndrome coronavirus 2 alteration angiotensin Angiotensin-converting enzyme angiotensin-converting enzyme 2 anti-SARS-CoV-2 Antiviral antiviral drug antiviral drugs antiviral therapeutics appearance binding binding energy can be used Candidates caused Cell cells complexes conformational change conformational changes coronavirus coronavirus disease Coronavirus disease 2019 COVID-19 effective Effectiveness enzyme evidenced experiment geometric host cells host receptor hydrogen Hydrogen bond hydrogen bonds hydrophobic hydrophobic interactions identify inactivation increase in induce infecting Infectious disease lack membrane fusion molecular molecular dynamics MOST non-toxic peptide peptide-based peptides permeability Potential Protein SARS-CoV-2 SARS-CoV-2 spike protein severe acute respiratory syndrome Coronavirus solvent Spike protein stability surface area target the spike protein Therapies Treatment Vaccine variant viral cell Virtual screening virus water [DOI] 10.1371/journal.pone.0268919 PMC 바로가기 [Article Type] Article
Structure-based virtual screening, in silico docking, ADME properties prediction and molecular dynamics studies for the identification of potential inhibitors against SARS-CoV-2 M proSARS-CoV-2 M pro에 대한 잠재적 억제제 식별을 위한 구조 기반 가상 스크리닝, 인실리코 도킹, ADME 특성 예측 및 분자 역학 연구Article Published on 2022-06-012022-09-11 Journal: Molecular diversity [Category] COVID19(2023년), SARS, 치료제, [키워드] ADME affected Amino acid amino acid residue Asinex library ASN binding CADD carried caused complex Compound compounds computer Computer aided drug design conformational contagious COVID-19 COVID-19 patients docked docking drug drug candidate drug design druggability enzyme evaluated GLU Health Organization hydrogen Hydrogen bond hydrogen bond interactions identify in silico include Infection inhibitor interactions knocking down Ligand M pro maturation molecular molecular dynamics Molecular dynamics simulation Mortality Mpro protein Mutation optimization pandemic participated pharmacological PHE Protein protein-ligand protein-ligand interaction protein-ligand interactions Replication responsible RMSD RMSF SARS-CoV-2 SARS-CoV-2 genome SARS-CoV-2 Mpro SARS-CoV-2 Mpro protein Schrodinger software stability strain therapeutic option these compound these compounds TRP Virtual screening virulent was used World Health Organization [DOI] 10.1007/s11030-021-10298-0 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