We have developed a method for converting a transforming growth factor-β-activated kinase
1 (TAK1) type I inhibitor into a type II or c-helix-out inhibitor by structure-based drug design …

Autotaxin (ATX) is the dominant catalytic enzyme accounting for the lipid mediator
lysophosphatidic acid (LPA) through hydrolysis of lysophosphatidylcholine (LPC). There is …

Trace amine-associated receptor 1 (TAAR1) is a G-protein-coupled receptor which is
primarily expressed in the brain. It is activated by trace amines which play a role in …

Trace amines (TAs) are endogenous neuromodulators that play a functional role in the
synaptic transmission within central nervous system (CNS), targeting trace amine …

Crystal structure of trans-atovaquone (antimalarial drug), its polymorph and its stereoisomer
(cis) along with five other derivatives with different functional groups have been analyzed …

We have previously reported the synthesis, in vitro and in silico activities of new GABA
analogues as inhibitors of the GABA-AT enzyme from Pseudomonas fluorescens, where the …

Biotin carboxylase (AccC) protein plays an essential role in cell wall biosynthesis in majority
of bacterial genera. Inhibition of cell wall biosynthesis might be an ideal way to control the …

The TOPK enzyme (also known as PBK) is a serine-threonine protein kinase that is rarely
detected in normal tissues yet is found to be overexpressed and activated in a variety of …

Aspartic proteases are a class of enzymes that play a causative role in numerous diseases
such as malaria (plasmepsins), Alzheimer's disease (β-secretase), fungal infections …

Tautomers are often disregarded in computer‐aided molecular modeling applications. Little
is known about the different tautomeric states of a molecule and they are rarely registered in …