Advances in the molecular modeling and quantitative structure–activity relationship-based design for antihistamines

Abstract

Given the importance of the use of AHs, the search for new drugs in this field has become imperative today. In this regard, the use of QSAR methods based on MT, namely QSAR-MT, has proven to be a powerful tool when the goal is discovering new hit or lead structures. It has been shown that antihistaminic activity is complex and different for the four known types of receptors (H1 to H4) and that electronic, steric and physicochemical issues determine drug activity. These factors, along with the purely structural ones, can be deduced from topological and topochemical information.

Latest advances in molecular topology applications for drug discovery

“…In 2013, along with an exhaustive review about QSAR for modeling new anti-histamines [90], a paper about the identification of anti-allergic activity of natural compounds was published [91]. In this work, by means of LDA and ANN, a broad group of heterogeneous compounds were probed.…”