Molecular dynamics (MD) simulations are an important tool for investigating the thermodynamic properties of biological systems in physiological conditions. The stability of complex (protein–ligand) was evaluated by using the Desmond software. The best docked conformation was used as the starting structure...
where LEDGF/p75 (a cellular cofactor) executes in the lentiviral integration process by interacting with integrase. Thus, the integrase-LEDGF/p75 interaction has become an interesting drug target in developing a potent agent. The purpose of the present study is to understand the inhibition ...
Table 3. Reaction Gibbs free energy (ΔrG, kcal/mol), Gibbs free energy of activation (ΔG≠, kcal/mol), reorganization energy (λ, kcal/mol), diffusion rate constant (kD, M−1 s−1), apparent rate constant (kapp, M−1 s−1), rate constant including molar fractions of radica...
Furins are serine endoproteases that are involved in many biological processes, where they play important roles in normal metabolism, in the activation of various pathogens, while they are a target for therapeutic intervention. Dichlorophenyl-pyridine “BOS” compounds are well known drugs that are ...
Furins are serine endoproteases that are involved in many biological processes, where they play important roles in normal metabolism, in the activation of various pathogens, while they are a target for therapeutic intervention. Dichlorophenyl-pyridine “
Since melanoma cells lacking EGFR expression are sensitive to vemurafenib due to the absence of this feedback activation, and since the ectopic expression of EGFR causes resistance to vemurafenib in melanoma cells, the upregulation of EGFR is a prerequisite for the development of this mechanism of ...
Comparison of Surface-Bound and Free-Standing Variations of HKUST-1 MOFs: Effect of Activation and Ammonia Exposure on Morphology, Crystallinity, and Composition. Nanomaterials 2018, 8, 650. [CrossRef] [PubMed] 5. Yepez, R.; García, S.; Schachat, P.; Sánchez-Sánchez, M.; González-...
The calculations were carried out using embedded atom method (EAM) potentials and density functional theory (DFT) and employed the site-occupation disorder code (SOD), the activation relaxation technique nouveau (ARTn) and the knowledge led master code (KLMC). We investigate stable structures and...