Zhe Li

TL;DR: An anticoagulation agent dipyridamole (DIP) in silico, which suppressed SARS-CoV-2 replication in vitro, was identified and associated with significantly decreased concentrations of D-dimers, increased lymphocyte and platelet recovery in the circulation, and markedly improved clinical outcomes in comparison to the control patients.

TL;DR: It has been demonstrated that a new virtual screening approach with accelerated free energy perturbation-based absolute binding free energy (FEP-ABFE) predictions can reach an unprecedentedly high hit rate, leading to successful identification of 15 potent inhibitors of SARS-CoV-2 main protease (Mpro) from 25 computationally selected drugs under a threshold of Ki = 4 μM.

TL;DR: The aim of this review is to summarize the outstanding progress that has been made by PDE inhibitors as anti-AD agents with encouraging results in preclinical studies and clinical trials.

TL;DR: Crystal structures reported here reveal a surprising Trp112 native conformation stabilized by a specific Gln114‐centered hydrogen bond network in the AKR1B10 holoenzyme, and suggest that AKR 1B1 inhibitors could retain their binding affinities toward AKR2B10 by inducing Trp 112 flip to result in an “AKR1 B1‐like” active site in AKR3B10.

TL;DR: The crystal structure of the PDE9 catalytic domain in complex with 28 has been determined and shows a hydrogen bond between 28 and Tyr424, which may account for the 860-fold selectivity of 28 against PDE1B, in comparison with about 30-foldSelectivity of BAY73-6691.