Use of Structural Descriptors to QSRR Analysis of Selected Bile Acids Separated by NP-TLC

Abstract

The selected bile acids such as: cholic acid (C), glycocholic acid (GC), glycolithocholic acid (GLC), deoxycholic acid (DC), chenodeoxycholic acid (CDC), glycodeoxycholic acid (GDC), lithocholic acid (LC), were separated by using normal phase thin-layer chromatography (NP-TLC) on glass plates precoated with silica gel 60 with concentrating zone (E. Merck, #1.11845) and n-hexane-ethyl acetate–methanol-acetic acid in volume composition 20:20:5:2 as the mobile phase. The selected topological indexes based on connectivity (M^ν, ⁰χ^ν, ¹χ^ν, ²χ^ν, and ), on distance matrix (W, A, ⁰B, ¹B, and C), and selected electrotopological states (SdO_(acid), SsOH_(acid), SsOH_(aliph), SdO_(amide), and SsNH) were calculated for investigated bile acids. The most accurate prediction of the R_M values of the investigated bile acids was achieved by using a monoparametric equation employing the topological index M^ν.

Keywords:

• Bile Acids
• Densitometry
• NP-TLC
• QSRR
• Structural descriptors

ACKNOWLEDGMENT

This research was financed by the Ministry of Science and Higher Education by resources reserved for science in the years 2005–2008 as research project No. 3T09A 155 29.