WebJun 27, 2024 · Thioredoxin reductase (TrxR) has been considered a potential target for cancer chemotherapy. It acts by controlling the redox homeostasis of human cells and, … WebJun 2, 2024 · The mammalian cytosolic thioredoxin (Trx) system consists of Trx1 and its reductase, the NADPH-dependent seleno-enzyme TrxR1. These proteins function as electron donor for metabolic enzymes, for instance in DNA synthesis, and the redox regulation of numerous processes. ... Molecular dynamics simulations of the TrxR-Trx complexes. (a, …
Relational dynamics obtained through simulation studies …
WebTheoretical calculation of ΔG binding by the Molecular Mechanics Poisson-Boltzmann Surface Area (MM-PBSA) methods indicated two top-hit compounds that bind with a high … WebApr 13, 2024 · The aim of this study was to screen promising novel drug candidates for PSO using molecular dynamics (MD) simulations. Methods. The data of PSO were downloaded from gene expression omnibus (GEO) database and subjected to variance analysis. Target proteins and small molecule compounds targeting PSO were predicted in the connective … images you will be missed
Molecular dynamics simulations of thioredoxin with S-glutathiolate…
The alignment methodology is the most challenging step used to build 2/3D-QSAR models. The data of derived molecules was aligned by the Sybyl X-2.1 simple alignment method, with the height of the active molecule (compound no. 3) defined as the temple of the molecules. As shown in Fig. 1, all three … See more Thirteen HQSAR models with different combinations of fragment parameters were constructed after the molecular alignments of all the ligands of data set. Best HQSAR model (model 9) obtained after combining four … See more The proposed model should be validated for their reliability to predict the therapeutic potential of new compounds, thus it should be validated for the same by using existing … See more The code color in the HQSAR model diagram of every atom reflects the contribution of each atom to the total activity of the compound for better understanding the … See more pIC50 predicted by using both 3D-QSAR and HQSAR models are represented in Table 4. Based on the CoMFA, CoMSIA/SEA, and HQSAR descriptors, 3/2D-QSAR models … See more WebJan 1, 2024 · Thioredoxin domain Sulfonamides Molecular dynamics simulations Binding energy Axial frequency distribution 1. Introduction Providencia rettgeri is an anaerobic … WebMar 26, 2015 · Thioredoxin–glutathione system of S. japonicum plays a critical role in maintaining the redox balance in parasite, which is a potential target for development of novel antischistosomal agents. Here we cloned the gene of S. japonicum thioredoxin (SjTrx), expressed and purified the recombinant SjTrx in Escherichia coli. images you should not mast