Duan Ni

TL;DR: This Perspective aimed to increase the awareness of the feasibility of the structure-based discovery of allosteric modulators using an integrated computational and experimental paradigm and highlighted successful examples with their combined applications.

TL;DR: A combined computational and experimental framework that integrated extensive molecular dynamics simulations, Markov state models, and site-directed mutagenesis is utilized for investigating the conformational landscape of activation of the angiotensin II type 1 receptor (AT1R), a prototypical class A GPCR, suggesting a synergistic transition mechanism of AT1R activation.

TL;DR: The discovery of hidden allosteric sites offers a new avenue for facilitating drug design by greatly expanding the repertoire of available drug targets, contributing to the search for allosterics drugs for the treatment of human diseases.

TL;DR: This review comprehensively review the recent progress in the development of allosteric modulators to inhibit or stabilize PPIs and presents different approaches for investigating PPIs, as well as the latest methods for modulating PPIs.

TL;DR: This study proposed a state-of-the-art computational pipeline for detecting allosteric sites based on reversedallosteric communication, which enabled the identification of a previously uncharacterized potential crypticAllosteric site on Sirt6, which provides a starting point for allostero-drug design that can aid the Identification of candidate pockets in other therapeutic targets.