Chalcones as a basis for computer-aided drug design: innovative approaches to tackle malariaarticle Published on 2019-10-312024-09-01 Journal: Future Med Chem [Category] 말라리아, [키워드] drug design experimental validation molecular docking pharmacophore Plasmodium falciparum Virtual screening [Article Type] article
Inhibiting Pneumococcal Surface Antigen A (PsaA) with Small Molecules Discovered through Virtual Screening: Steps toward Validating a Potential Target for Streptococcus pneumoniaearticle Published on 2018-12-312024-09-01 Journal: Chemistry & Biodiversity [Category] 폐렴구균 감염증, [키워드] docking and scoring HINT pneumococcal surface antigen A (PsaA) Streptococcus pneumoniae Virtual screening [Article Type] article
In silico identification of inhibitors against Plasmodium falciparum histone deacetylase 1 (PfHDAC-1)Article Published on 2018-08-142024-08-28 Journal: Journal of Molecular Modeling [Category] 말라리아, [키워드] epigenetics HDAC MD simulation PfHDAC-1 Plasmodium falciparum Virtual screening
Adverse drug reactions triggered by the common HLA-B*57:01 variant: virtual screening of DrugBank using 3D molecular dockingResearch Article Published on 2018-01-302024-09-02 Journal: Journal of Cheminformatics [Category] 대상포진, [키워드] abacavir ADR DrugBank HLA HLA-B57:01 molecular docking Virtual screening [DOI] 10.1186/s13321-018-0257-z PMC 바로가기 [Article Type] Research Article
Identification of novel PfDHODH inhibitors as antimalarial agents via pharmacophore-based virtual screening followed by molecular docking and in vivo antimalarial activityArticle Published on 2016-06-302024-09-09 Journal: SAR QSAR Environ Res [Category] 말라리아, [키워드] antimalarial agents GALAHAD molecular docking PfDHODH inhibitors pharmacophore modelling Virtual screening PMC 바로가기
Discovery of Influenza A virus neuraminidase inhibitors using support vector machine and Naïve Bayesian modelsArticle Published on 2016-05-012023-06-23 Journal: Molecular diversity [Category] 신종인플루엔자, [키워드] H1N1 H3N2 Influenza virus Naïve Bayesian neuraminidase inhibitor support vector machine SVM Virtual screening [DOI] 10.1007/s11030-015-9641-z
Potential Broad Spectrum Inhibitors of the Coronavirus 3CL pro : A Virtual Screening and Structure-Based Drug Design StudyArticle Published on 2015-12-152022-10-28 Journal: Viruses [Category] Coronavirus, [키워드] 3CL pro 3CLpro acute respiratory syndrome Antiviral approach can be used Cluster Compound Consensus coronavirus cross defined disease drug drug design drug target experiments Features Glide highlight Human human coronaviruses Infection inhibitor less likelihood MERS Middle East molecular molecular docking molecular dynamics outbreak Potential provide screened Screening sequence homology significantly Spectrum Structure-based drug design subset syndrome these compound Virtual screening [DOI] 10.3390/v7122963 PMC 바로가기 [Article Type] Article
Design, synthesis and biological evaluation of small molecules as potent glucosidase inhibitorsarticle Published on 2015-07-312024-09-01 Journal: European Journal of Medicinal Chemistry [Category] 말라리아, [키워드] Alpha-glucosidase antiplasmodial Dihydroxylation epoxidation Virtual screening [Article Type] article
In Silico screening on the three-dimensional model of the Plasmodium vivax SUB1 protease leads to the validation of a novel anti-parasite compoundArticle Published on 2013-06-212024-08-28 Journal: Brain stimulation [Category] 말라리아, [키워드] drug target egress malaria Parasitology Plasmodium vivax protease Protease inhibitor structural biology Subtilisin Virtual screening
Discovery of Potential M2 Channel Inhibitors Based on the Amantadine Scaffold via Virtual Screening and Pharmacophore ModelingArticle Published on 2011-12-082023-06-08 Journal: Molecules [Category] 신종인플루엔자, [키워드] adamantane-based drugs M2 channel inhibitors pharmacophore modeling Virtual screening [DOI] 10.3390/molecules161210227 PMC 바로가기 [Article Type] Article