Using molecular docking and molecular dynamics to investigate protein-ligand interactions NeedKnowledge AIDD,不积跬步 无以至千里; 公众号:DrugInter4 人赞同了该文章 分子对接和分子动力学(MD)是研究蛋白质-配体相互作用的有力工具。分子对接程序可以预测蛋白质-配体复合物的结合姿势和亲和力,而MD可用于将柔性...
Here, we report the molecular docking analysis of curcumin and its metabolites with collagenases (MMP-1, MMP-8, MMP-13). Among the molecules tested, curcumin monoglucuronide (CMG) demonstrated the best binding affinity with MMP-13, which is specifically implicated in OA. The CMG鈥揗MP-...
The activity of enzymes depends on many factors, i.e., the free energy of reaction, substrate docking in the active center, proton tunneling, and other factors. In our study, we investigate docking of luminol (LUM) and 4-(1-imidazolyl) phenol (IMP), whic
(2011) Docking and molecular dynamics study on the inhibitory activity of N, N-disubstituted-trifluoro-3-amino-2-propanols-based inhibitors of cholesteryl... QH Liao,QZ Gao,J Wei,... - 《Medicinal Chemistry》 被引量: 116发表: 2011年 Synthesis and molecular docking of 1,2,3-triazole-base...
Later on, molecular dynamics simulation was performed for the best common active hit (AS6), in the complex with selected enzymes. In silico screening of Asinex database compounds against IN and RNase H resulted in total seven compounds namely AS3, AS5, AS6, AS15, AS17, AS18, and AS20 ...
Molecular dynamics simulations and docking enable to explore the biophysical factors controlling the yields of engineered nanobodies Miguel A. Soler1, Ario de Marco2 & Sara Fortuna1,2 Nanobodies (VHHs) have proved to be valuable substitutes of conventional antibodies for molecular ...
Inositol phosphorylceramide synthase (IPCS) has emerged as an important, interesting and attractive target in the sphingolipid metabolism ofLeishmania.IPCS catalyzes the conversion of ceramide to IPC which forms the most predominant sphingolipid inLeishmania. IPCS has no mammalian equivalent and also plays...
Structure and function of a highly active Bile Salt Hydrolase (BSH) from Enterococcus faecalis and Post-translational Processing of BSH enzymes Docking and Molecular Dynamics simulation studies showed effective polar complementarity present for the three hydroxyl (鈥揙H) groups of GCA substrate in the....
Molecular dynamics simulations revealed that temperature influences the spectrum of conformations adopted by the loop regions in the MP-4 structure. At an optimal temperature, MP-4 achieves maximal binding while above and below the optimum temperature, its functional activity is hampered due to ...
and entering into a host cell. This work aims to identify potential drugs using anin silicoapproach. Molecular docking was carried out on both approved drugs and substances previously testedin vivo. This step was followed by a more detailed analysis of selected ligands by molecular dynamics ...