Kaixian Chen

TL;DR: The dynamic feature revealed by the long-time molecular dynamics simulations rationalized several experimental observations for Aβ40 aggregation and amyloid fibril formation and is beneficial to understanding the mechanism of amyloids formation and designing the compounds for inhibiting the aggregation of Aβ and amymbrane fibrils.

TL;DR: The development of in silico models for some physicochemical parameters, ADME properties and toxicity evaluation, with an emphasis on the modelling approaches thereof, their application in drug discovery, and the potential merits or deficiencies of these models are introduced.

TL;DR: It is demonstrated that the old drug cinanserin is an inhibitor of SARS-CoV replication, acting most likely via inhibition of the 3CL proteinase.

TL;DR: Results about the mechanisms involved in the anticancer activities of thiosemicarbazones will aid in the rational design of novel topoisomerase II-targeted drugs and will provide insights into the discovery and development of novel cancer therapeutics based on the dual activity to chelate iron and to inhibit the catalytic activity of topoisomersase IIalpha.

TL;DR: The conformational flexibility of the Mpro is assessed by analysis of multiple crystal structures (including two new crystal forms) and by molecular dynamics calculations and explains the pH-activity profile of the enzyme.