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A novel Hsp90 inhibitor to disrupt Hsp90/Cdc37 complex against pancreatic cancer cells
Pancreatic cancer is an aggressive disease with multiple biochemical and genetic alterations. Thus, a single agent to hit one molecular target may not be sufficient to treat this disease. The purposeExpand
The tumor inhibitor and antiangiogenic agent withaferin A targets the intermediate filament protein vimentin.
The natural product withaferin A (WFA) exhibits antitumor and antiangiogenesis activity in vivo, which results from this drug's potent growth inhibitory activities. Here, we show that WFA binds toExpand
Withaferin A targets heat shock protein 90 in pancreatic cancer cells.
The purpose of this study is to investigate the efficacy and the mechanism of Hsp90 inhibition of Withaferin A (WA), a steroidal lactone occurring in Withania somnifera, in pancreatic cancer in vitroExpand
Computational redesign of human butyrylcholinesterase for anticocaine medication.
  • Yongmei Pan, D. Gao, +4 authors C. Zhan
  • Chemistry, Medicine
  • Proceedings of the National Academy of Sciences…
  • 15 November 2005
Molecular dynamics was used to simulate the transition state for the first chemical reaction step (TS1) of cocaine hydrolysis catalyzed by human butyrylcholinesterase (BChE) and its mutants. TheExpand
Most efficient cocaine hydrolase designed by virtual screening of transition states.
Cocaine is recognized as the most reinforcing of all drugs of abuse. There is no anticocaine medication available. The disastrous medical and social consequences of cocaine addiction have made theExpand
How dopamine transporter interacts with dopamine: insights from molecular modeling and simulation.
By performing homology modeling, molecular docking, and molecular dynamics simulations, we have developed three-dimensional (3D) structural models of both dopamine transporter and dopamineExpand
Withaferin A Targets Intermediate Filaments Glial Fibrillary Acidic Protein and Vimentin in a Model of Retinal Gliosis*
Gliosis is a biological process that occurs during injury repair in the central nervous system and is characterized by the overexpression of the intermediate filaments (IFs) glial fibrillary acidicExpand
Mechanism for cocaine blocking the transport of dopamine: insights from molecular modeling and dynamics simulations.
Molecular modeling and dynamics simulations have been performed to study how cocaine inhibits dopamine transporter (DAT) for the transport of dopamine. The computationally determined DAT-ligandExpand
Anxiolytic Effects of Phosphodiesterase-2 Inhibitors Associated with Increased cGMP Signaling
Phosphodiesterase (PDE)-2 is a component of the nitric-oxide synthase (NOS)/guanylyl cyclase signaling pathway in the brain. Given recent evidence that pharmacologically induced changes in NO-cGMPExpand
Bi- and Tetracyclic Spirotetronates from the Coal Mine Fire Isolate Streptomyces sp. LC-6-2.
The structures of 12 new "enantiomeric"-like abyssomicin metabolites (abyssomicins M-X) from Streptomyces sp. LC-6-2 are reported. Of this set, the abyssomicin W (11) contains an unprecedentedExpand