在蛋白质工程中,情况正好相反:蛋白质被优化以适应配体。这可以通过对接多个受体结构来找到最适合配体的蛋白质。关于现有对接工具的性能已经有许多综述,7-9但大多数都集中在对接程序在药物发现中的使用,而不是蛋白质工程。尽管如此,对接程序可以改进许多蛋白质工程协议,从这些研究中了解到的原则适用于这两种情况。我们将...
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
Docking and molecular dynamics studies toward the binding of new natural phenolic marine inhibitors and aldose reductase. Z Wang,B Ling,R Zhang,... - Elsevier 被引量: 0发表: 2009年 Molecular mechanics analysis of the stereochemical factors influencing monofunctional and bifunctional binding of cis-...
discoveryphase. 1-3 Inordertoachievethegoal,discoveryscientistshavebeen introducedaseriesofcomputationaltoolssuchasligand filtering,QSAR,moleculardocking,structuraldatabase, visualizing,andmoleculardynamics(MD)simulations. 4,5 Thesemodelingtoolsalsousedinthefieldofinsilico ADMETprediction 6 includingligand-...
Journal of Molecular ModelingHui WQ, Cheng Q, Liu TY, Ouyang Q. Homology modeling, docking, and molecular dynamics simulation of the receptor GALR2 and its interactions with galanin and a positive allosteric modulator. J Mol Model. 2016;22(4):90....
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 ...
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...
Molecular docking and molecular dynamics studies to identify potential OXA-10 extended spectrum β-Lactamase non-hydrolysing in- hibitors for pseudomonas ... K Malathi,S Ramaiah - 《Cell Biochemistry & Biophysics》 被引量: 7发表: 2016年 Molecular Docking and Molecular Dynamics Studies to Identify ...
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 ...