A5049403319- Computational Drug Discovery Methods
- Estrogen and related hormone effects
- thermodynamics and calorimetric analyses
- Free Radicals and Antioxidants
- interferon and immune responses
- Influenza Virus Research Studies
- Heat shock proteins research
- Synthesis and biological activity
University of Biskra
2020-2024
This study aims to identify N-aryl-benzimidazolone analogs as potential inhibitors of the HSP90 protein, which is involved in various diseases. For this, we used computational techniques such pharmacophoric modeling, virtual screening, silico ADMET prediction, and molecular dynamics simulations. A target-based pharmacophore model (ADDRR) was developed from MEY ligand main binding features. screen approximately 30,994 similar compounds, leading identification 3019 candidates. Among these,...
A detailed multistep framework combining quantitative structure-activity relationship, global reactivity, absorption, distribution, metabolism and elimination properties, molecular docking dynamics simulation (MD) on a series of Selective Estrogen Receptor Down-Regulators (SERDs) interacting with α (ERα) has been performed. The partial least squares regression method derived an empirical model better predictive capability. results reactivity descriptors revealed that all the compounds are...