QSPR study on Hydrophobicity of Pt(II) complexes with surface electrostatic potential-based descriptors

Cui, Guang-Yang; Zou, Jian‐Wei; Chen, Jia; Hu, Guixiang; Jiang, Yong‐Jun; Huang, Meilan

doi:10.1016/j.jmgm.2022.108256

Cited by 3 publications

(1 citation statement)

References 47 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Quantitative structure–property relationships (QSPR) are mathematical relationships that relate the chemical structure of a molecule to its physical or chemical properties [ 1 ]. The study of these relationships has always represented a crucial step in the pharmaceutical field, as it can often allow the avoidance of expensive biological testing or the carrying out of demanding experiments on a certain physico-chemical property.…”

Section: Introductionmentioning

confidence: 99%

Multivariate Approaches in Quantitative Structure–Property Relationships Study for the Photostability Assessment of 1,4-Dihydropyridine Derivatives

Chieffallo,

De Luca,

Grande

et al. 2024

Pharmaceutics

View full text Add to dashboard Cite

1,4-dihydropyridines (1,4-DHPs) are widely recognized as highly effective L-type calcium channel blockers with significant therapeutic benefits in the treatment of cardiovascular disorders. 1,4-DHPs can also target T-type calcium channels, making them promising drug candidates for neurological conditions. When exposed to light, all 1,4-DHPs tend to easily degrade, leading to an oxidation product derived from the aromatization of the dihydropyridine ring. Herein, the elaboration of a quantitative structure–property relationships (QSPR) model was carried out by correlating the light sensitivity of structurally different 1,4-DHPs with theoretical molecular descriptors. Photodegradation experiments were performed by exposing the drugs to a Xenon lamp following the ICH rules. The degradation was monitored by spectrophotometry, and experimental data were elaborated by Multivariate Curve Resolution (MCR) methodologies to assess the kinetic rates. The results were confirmed by the HPLC-DAD method. PaDEL-Descriptor software was used to calculate molecular descriptors and fingerprints related to the chemical structures. Seventeen of the 1875 molecular descriptors were selected and correlated to the photodegradation rate by means of the Ordinary Least Squares (OLS) algorithm. The chemometric model is useful to predict the photosensitivity of other 1,4-DHP derivatives with a very low relative error percentage of 5.03% and represents an effective tool to design new analogs characterized by higher photostability.

show abstract

Section: Introductionmentioning

confidence: 99%