A5085450840- Analytical Chemistry and Chromatography
- Computational Drug Discovery Methods
- Crystallization and Solubility Studies
- Protein Kinase Regulation and GTPase Signaling
- Nuclear Receptors and Signaling
- Signaling Pathways in Disease
University of Puerto Rico at Cayey
2021
Molecular Medicine Research Institute
2021
cGMP-dependent protein kinase 1α (PKG1α) promotes left ventricle (LV) compensation after pressure overload. PKG1-activating drugs improve heart failure (HF) outcomes but are limited by vasodilation-induced hypotension. Signaling molecules that mediate PKG1α cardiac therapeutic effects do not promote PKG1α-induced hypotension could therefore represent improved targets. We investigated roles of mixed lineage 3 (MLK3) in mediating on LV function overload and regulating BP. In a transaortic...
In the discovery process of new drugs and development novel therapies in medicine, computational modeling is a complementary tool for design molecules by predicting example their solubility different solvents. Here, we benchmarked several methods to calculate partition coefficients diverse set 161 organic with experimental logP values obtained from literature. general, density functional theory yielded best correlations lower average deviations. Although results are faster semiempirical...
In the discovery process of new drugs and development novel therapies in medicine, computational modeling is a complementary tool for design molecules by predicting example their solubility different solvents. Here, we benchmarked several methods to calculate partition coefficients diverse set 161 organic with experimental logP values obtained from literature. general, density functional theory yielded best correlations lower average deviations. Although results are faster semiempirical...