Neural Networks as Valuable Tools To Differentiate between Sesquiterpene Lactones’ Inhibitory Activity on Serotonin Release and on NF-κB

Abstract

Sesquiterpene lactones are the active components of a variety of medicinal plants from the Asteraceae family. They possess biological activities such as the inhibition of NF-kappaB and the release inhibition of the vasoactive serotonin. On the basis of a data set of 54 SLs, we report the development of a quantitative model for the prediction of serotonin release inhibition. Comparing this model with a previous investigation of the target NF-kappaB, structural features necessary for specific compounds could be acquired. Atomic properties encoded by radial distribution function and molecular surface potentials encoded by autocorrelation were used as descriptors. Whereas some descriptors describe the structural requirements for both activities, other descriptors can be used to decide whether an SL is more active to NF-kappaB or to serotonin release. Again, counter propagation neural networks proved to be a valuable tool to establish structure-activity relationships that are necessary for the search for and optimization of lead structures.

Neuroprotective Role of Atractylenolide-I in an In Vitro and In Vivo Model of Parkinson’s Disease

“…The role of sesquiterpene lactones in the inhibition of the central transcription factor NF-κB is well documented [24]. Sesquiterpene lactones indicate the active principle of many of the anti-inflammatory drugs used in traditional medicine.…”

Chemical composition and biological activity of Tanacetum audibertii (Req.) DC. (Asteraceae), an endemic species of Sardinia Island, Italy

“…Many studies have been reported on the essential oil composition of various Tanacetum species (El-Shazly et al, 2002;Goren et al, 2001;Greche et al, 2000;Judzentiene and Mockute, 2005;Kandemir et al, 2008;MajedJabari et al, 2002;Marongiu et al, 2009;Mockute and Judzentiene, 2004;Monfared et al, 2002;Piras et al, 2014;Polatoglu et al, 2011;Rohloff et al, 2004;Weyerstahl et al, 1999) and camphor, 1,8-cineole, ␣-thujone, carvone, thymol, trans-sabinyl acetate, borneol, caryophyllene oxide, (E)-myroxide, sabinene, bornyl acetate, isopulegone and artemisia ketone were identified as the major constituents. This genus is also found to contain sesquiterpene lactones (Aljancic et al, 2001;Mahmood et al, 2002), a large group of molecules with several biological activities (Chaturvedi, 2011;Ghantous et al, 2010;Kreuger et al, 2012;Lesiak et al, 2010;Merfort, 2011;Wagner et al, 2008;Zhang et al, 2005).…”

Gold Self‐Relay Catalysis Enabling [3,3]‐Sigmatropic Rearrangement/Nazarov Cyclization and Allylic Alkylation Cascade for Constructing All‐Carbon Quaternary Stereocenters

“…Cyclopentenones endowed with all‐carbon quaternary stereocenters represent an important class of privileged structural motifs that are often encountered in many prostaglandins, prostanoid derivatives, natural products, and other bioactive molecules, [ 1 ] as exemplified by (–)‐nigrosporione A, C and D, [ 2 ] helenalin, [ 3 ] ambrosin, [ 4 ] umbellulone [ 5 ] (Figure 1). Moreover, this skeleton could serve as a powerful intermediate to synthesize some natural products and pharmaceuticals [ 6‐8 ] due to the wide diversity of potential functionalizations at the enone unit.…”