Project title: True Bioisosteres – Structural and Thermodynamic Classification of Molecular Fragments for Ligand Design
First Experimental Quantitative Charge Density Studies of Vitamin D Intermediate
Vitamins D are a group of fat-soluble secosteroids which play a regulatory role in the functioning of most cells. Rational design of new vitamin D analogs of increased therapeutic potency and lowered calcemic side effects requires high-resolution initial structures and a deep understanding of interactions with the vitamin D receptor. In this paper, using quantum crystallography methods, we present the first determination of the experimental quantitative charge density of an advanced intermediate of vitamin D analogues as well as a reconstruction of the theoretical electron density of final vitamin D analogues. Application of these methods allows for topological and electrostatic interaction energy analysis which is important for understanding biological effects.
We are excited to announce that Maura Malińska was awarded SONATA BIS grant entitled “True Bioisosteres – Structural and Thermodynamic Classification of Molecular Fragments for Ligand Design” by Polish National Science Centre. “