3D-QSAR and Docking Studies on Pyrrolopyrimidine Derivatives as LIM-Kinase 2 Inhibitors
About: This article is published in Letters in Drug Design & Discovery.The article was published on 2011-02-28. It has received 6 citations till now. The article focuses on the topics: Docking (molecular) & Lim kinase.
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TL;DR: In this article, some additional variants of r m 2 metrics have been proposed and their applications in judging the quality of predictions of QSPR models have been shown by analyzing results of the QSPr models obtained from three different data sets (n = 119, 90, and 384).
467 citations
TL;DR: Actin-depolymerizing factor (ADF)/cofilin proteins are key players in controlling the temporal and spatial extent of actin dynamics, which is crucial for mediating host–pathogen interactions.
Abstract: Actin-depolymerizing factor (ADF)/cofilin proteins are key players in controlling the temporal and spatial extent of actin dynamics, which is crucial for mediating host-pathogen interactions. Pathogenic microbes have evolved molecular mechanisms to manipulate cofilin activity to subvert the actin cytoskeletal system in host cells, promoting their internalization into the target cells, modifying the replication niche and facilitating their intracellular and intercellular dissemination. The study of how these pathogens exploit cofilin pathways is crucial for understanding infectious disease and providing potential targets for drug therapies.
20 citations
Cites background from "3D-QSAR and Docking Studies on Pyrr..."
...Another possible approach to find new modulators of cofilin activity could be based on the three-dimensional quantitative structure–activity relationship (3D QSAR) analysis (Mashiach-Farkash et al., 2012; Sun et al., 2011)....
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TL;DR: These results suggest new strategies for the treatment of HIV-1 infection, based on the inhibition of LIMK-mediated cofilin inactivation and consequent actin depolymerization, with the right balance of actin remodeling.
15 citations
TL;DR: Five new compounds were designed and all of them exhibited good Limk1 inhibition and Limk 1/ROCK2 selectivity after synthesis and biological evaluation, which demonstrated that the obtained information from computational studies were valuable to guide Limk inhibitors' design.
15 citations
TL;DR: In this review, a comprehensive survey of recent LIMK inhibitors is reported, together with SAR considerations and optimization processes.
15 citations