engleski

Computational Prediction of pKa Values of Selected Compounds Present in Valerian, Valeriana officinalis L.

Native to southern Europe and Asia, valerian (Valeriana officinalis L.) has long been used in traditional medicine, maily due to valerian phytochemical composition. Some of compounds found in valerian are various alkaloids, terpenes and flavanones. The aim of this work was to determine pKa value of selected phytochemicals present in valerian using Acd/pKa computational program. This is a program used for precise calculations of acid-base ionisation constants, eg. pKa. For some phytochemicals, experimental pKa values have not been experimentaly determined, and in litearure various calculated values can be found. These values may have an important role in understanding mechanisms underlying varoius types of bioactivity, such as antioxidant activity. Prediction of pKa values may also help in deciphering the correct order of hydroxyl groups deprotonation, which is important for understanding studeid mechanisms of bioactivity.

valerian ; pKa ; ACD/pKa

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