Deganutti, Giuseppe et al. published their research in Journal of Chemical Information and Modeling in 2020 | CAS: 1222780-33-7

1-(1-Propionylpiperidin-4-yl)-3-(4-(trifluoromethoxy)phenyl)urea (cas: 1222780-33-7) belongs to piperidine derivatives.Piperidine is a key saturated heterocyclic scaffold found in several of the top-selling small molecule pharmaceuticals and natural alkaloids, with a diverse range of biological activities. Several piperidine alkaloids isolated from natural herbs, were found to exhibit antiproliferation and antimetastatic effects on various types of cancers both in vitro and in vivo for example Piperine, Evodiamine, Matrine, Berberine and Tetrandine.Application of 1222780-33-7

A Supervised Molecular Dynamics Approach to Unbiased Ligand-Protein Unbinding was written by Deganutti, Giuseppe;Moro, Stefano;Reynolds, Christopher A.. And the article was included in Journal of Chemical Information and Modeling in 2020.Application of 1222780-33-7 The following contents are mentioned in the article:

The recent paradigm shift toward the use of the kinetics parameters in place of thermodn. constants is leading the computational chem. community to develop methods for studying the mechanisms of drug binding and unbinding. From this standpoint, mol. dynamics (MD) plays an important role in delivering insight at the mol. scale. However, a known limitation of MD is that the time scales are usually far from those involved in ligand-receptor unbinding events. Here, we show that the algorithm behind supervised MD (SuMD) can simulate the dissociation mechanism of druglike small mols. while avoiding the input of any energy bias to facilitate the transition. SuMD was tested on seven different intermol. complexes, covering four G protein-coupled receptors: the A2A and A1 adenosine receptors, the orexin 2 and the muscarinic 2 receptors, and the soluble globular enzyme epoxide hydrolase. SuMD well-described the multi-step nature of ligand-receptor dissociation, rationalized previous exptl. data and produced valuable working hypotheses for structure-kinetics relationships. This study involved multiple reactions and reactants, such as 1-(1-Propionylpiperidin-4-yl)-3-(4-(trifluoromethoxy)phenyl)urea (cas: 1222780-33-7Application of 1222780-33-7).

1-(1-Propionylpiperidin-4-yl)-3-(4-(trifluoromethoxy)phenyl)urea (cas: 1222780-33-7) belongs to piperidine derivatives.Piperidine is a key saturated heterocyclic scaffold found in several of the top-selling small molecule pharmaceuticals and natural alkaloids, with a diverse range of biological activities. Several piperidine alkaloids isolated from natural herbs, were found to exhibit antiproliferation and antimetastatic effects on various types of cancers both in vitro and in vivo for example Piperine, Evodiamine, Matrine, Berberine and Tetrandine.Application of 1222780-33-7

Referemce:
Piperidine – Wikipedia,
Piperidine | C5H11N – PubChem