University of Novi Sad, Serbia
Posters & Accepted Abstracts: J Nanomed Nanotechnol
Bile acids and their oxo derivatives have pharmacological characteristic to act as drug carriers, absorption enhancers and as cholesterol lowering agents. Bile acids have also potential to regulate hepatic lipid, glucose, and energy homeostasis and maintain metabolic process. Acting as signaling molecules these compounds have ability to interact with several receptors such as: farensoid X receptor (FXR) and G protein coupled receptor (GPCR). In our study 13 different bile acids and their derivatives (Figure 1.) were examined. Using their lipophilicity the parameters of bioactivity were investigated and validated. Multiple linear regression was performed considering lipophilicity of molecules with addition of two molecular descriptors: polar surface area (TPSA) and molecular weight (Mw). Parameters of bioactivity are an essential part of modern QSAR studies because binding with different classes of proteins in human body is responsible for a specific desired or undesired effect. Bioactivity scores were calculated using Molinspiration software. These parameters are G Protein-coupled receptors ligand (GPCR), ion channel modulation (ICM), nuclear receptor ligand (NCR) and protease inhibition (PI) and they are shown in Table 1. Calculated values can indicate binding affinity of investigated bile acids to the mentioned receptors and enzymes. Negative values represent low affinity, while positive values indicate greater affinity. The compounds investigated were expected to bind for GPCR, ion channels and nuclear receptors, and they should not inhibit kinase.
Jovana Trifunovi�? has completed her Ph.D. in Pharmacy from University of Novi Sad and currently, she is Post-doctoral student at University of Vienna. She was visiting student at Department of Chemistry, University of Graz and at Department of Organic Chemistry at Graz University of Technology, Austria during 2012/2013 and 2014.