Structure-Based Pharmacophore Modeling to Discover Novel CCR5 Inhibitors for HIV-1/Cancers Therapy CCR5InhibitorHIV-1MaravirocVirtualScreeningMolecularDynamicsSimulationCC chemokine receptor 5 (CCR5), a member of G protein-coupled receptors (GPCRs), not only plays a significant role in inflammatory ...
③ Go toTasks > Browse > Ligand-Based Virtual Screening > Develop Pharmacophore Hypothesis(转到任务 > 浏览 > 基于配体的虚拟筛选 > 开发药理学假设) “开发药理模型”面板打开 注意:您可以通过点击选项左侧的星形图标将其添加到您的收藏夹栏。 ④ Under Create pharmacophore model using, chooseReceptor-ligand...
Homology Modelling, Structure-Based Pharmacophore Modelling, High-Throughput Virtual Screening and Docking Studies of L-Type Calcium Channel for Cadmium Toxicity... DQ Wei,Y Ma,WCS Cho,... 被引量: 0发表: 2017年 Structure-based design, synthesis, and biological evaluation of novel inhibitors of ...
Present work elucidates identification of next generation inhibitors for clinically relevant mutations of epidermal growth factor receptor (EGFR) using structure‐based bioactive pharmacophore modeling followed by virtual screening (VS) techniques. Three dimensional (3D) pharmacophore models of EGFR and its ...
(p51) Based on this knowledge, structure-based pharmacophore modeling was used to generate tetrapeptides targeting ZIP9. Interestingly, all modeled peptides disrupted T-BSA-FITC from the receptor cavity and can be used as scaffolds for further ZIP9 androgen modulators.(p52) In close relation, ...
5.1. Discovery of Mycobacterium tuberculosis InhA Inhibitors Using SBVS and Pharmacophore Modeling 反式烯酰ACP还原酶是NADH依赖的酶,参与脂肪酸的生物合成。来自结核分枝杆菌的酶(InhA)促进长链脂肪酸的合成,即霉菌酸,这是细菌细胞壁的重要组成部分[205]。InhA是结核药物发现过程中的重要酶,是结核药物异烟肼的分子...
Studies on ligand-based pharmacophore modeling approach in identifying potent future EGFR inhibitors 2022, Journal of Molecular Graphics and Modelling Citation Excerpt : The topology of ligands were generated by using the PRODRG server and protein by GROMOS-54a7 force field. The simulation protocol was...
Chemical feature based pharmacophore models were generated for an angiotensin converting enzyme (ACE) inhibitory peptide using the Discovery Studio 2.0 pharmacophore modeling approach. The pharmacophore hypothesis selected has five features (one negative ionizable region, one hydrogen bond donor, one ...
Molecular docking and structure-based drug design strategies. Pharmaceutical research has successfully incorporated a wealth of molecular modeling methods, within a variety of drug discovery programs, to study complex... G Leonardo,Ferreira,N Ricardo,... - 《Molecules》 被引量: 154发表: 2015年 Bioa...
Huang J, Liu G, Li J et al (2012) Synthesis, structure–activity relationship, and pharmacophore modeling studies of pyrazole-3-carbohydrazone derivatives as dipeptidyl peptidase IV inhibitors. Chem Biol Drug Des 79:897–906 PubMed View Article...