Modeling Natural Anti-Inflammatory Compounds by Molecular Topology

Abstract

One of the main pharmacological problems today in the treatment of chronic inflammation diseases consists of the fact that anti-inflammatory drugs usually exhibit side effects. The natural products offer a great hope in the identification of bioactive lead compounds and their development into drugs for treating inflammatory diseases. Computer-aided drug design has proved to be a very useful tool for discovering new drugs and, specifically, Molecular Topology has become a good technique for such a goal. A topological-mathematical model, obtained by linear discriminant analysis, has been developed for the search of new anti-inflammatory natural compounds. An external validation obtained with the remaining compounds (those not used in building up the model), has been carried out. Finally, a virtual screening on natural products was performed and 74 compounds showed actual anti-inflammatory activity. From them, 54 had been previously described as anti-inflammatory in the literature. This can be seen as a plus in the model validation and as a reinforcement of the role of Molecular Topology as an efficient tool for the discovery of new anti-inflammatory natural compounds.

QSAR and docking studies of some 1,2,3,4-tetrahydropyrimidines: evaluation of gp41 as possible target for anti-HIV-1 activity

“…This descriptor is Moreau-Broto (ATS) autocorrelation descriptor and represents the interactions between atoms at topological distance k, (lag k), for a particular atomic property (weighting factor) (Galvez-Llompart et al, 2011). In our case, the weighting factor is basically the van der Waals volume.…”

Isoetin and its derivatives: Analytics, chemosystematics, and bioactivities

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1,8-cineole: An Underappreciated Anti-inflammatory Therapeutic

“…In lieu of biologics or chemically synthesized small molecules, such as those found in combinatorial libraries, natural products have provided a rich source of small molecule effectors due to their diverse biological activities and medicinal potentials handed down through the ages [29]. Many natural products have been identified as potent anti-inflammatory agents, both from plant and non-plant sources [30,31].…”