New drugs, old targets: tweaking the dopamine system to treat psychostimulant use disorders

AH Newman, T Ku, CJ Jordan… - Annual review of …, 2021 - annualreviews.org
The abuse of illicit psychostimulants such as cocaine and methamphetamine continues to
pose significant health and societal challenges. Despite considerable efforts to develop …

The BACE‐1 inhibitor CNP 520 for prevention trials in Alzheimer's disease

U Neumann, M Ufer, LH Jacobson… - EMBO molecular …, 2018 - embopress.org
The beta‐site amyloid precursor protein cleaving enzyme‐1 (BACE‐1) initiates the
generation of amyloid‐β (Aβ), and the amyloid cascade leading to amyloid plaque …

Structure-based prediction of hERG-related cardiotoxicity: A benchmark study

TM Creanza, P Delre, N Ancona, G Lentini… - Journal of Chemical …, 2021 - ACS Publications
Drug-induced blockade of the human ether-à-go-go-related gene (hERG) channel is today
considered the main cause of cardiotoxicity in postmarketing surveillance. Hence, several …

Virtual screening of DrugBank database for hERG blockers using topological Laplacian-assisted AI models

H Feng, GW Wei - Computers in biology and medicine, 2023 - Elsevier
The human ether-a-go-go (hERG) potassium channel (K v 11. 1) plays a critical role in
mediating cardiac action potential. The blockade of this ion channel can potentially lead fatal …

Molecular dynamics: a powerful tool for studying the medicinal chemistry of ion channel modulators

D Şterbuleac - RSC Medicinal Chemistry, 2021 - pubs.rsc.org
Molecular dynamics (MD) simulations allow researchers to investigate the behavior of
desired biological targets at ever-decreasing costs with ever-increasing precision. Among …

Revealing molecular determinants of hERG blocker and activator binding

CJ Dickson, C Velez-Vega, JS Duca - Journal of chemical …, 2019 - ACS Publications
The Kv11. 1 potassium channel, encoded by the human ether-a-go-go-related gene (hERG),
plays an essential role in the cardiac action potential. hERG blockade by small molecules …

A structure-based computational workflow to predict liability and binding modes of small molecules to hERG

S Kalyaanamoorthy, SM Lamothe, X Hou, TC Moon… - Scientific reports, 2020 - nature.com
Off-target interactions of drugs with the human ether-à-go-go related gene 1 (hERG1)
channel have been associated with severe cardiotoxic conditions leading to the withdrawal …

Toward reducing hERG affinities for DAT inhibitors with a combined machine learning and molecular modeling approach

KH Lee, AD Fant, J Guo, A Guan, J Jung… - Journal of chemical …, 2021 - ACS Publications
Psychostimulant drugs, such as cocaine, inhibit dopamine reuptake via blockading the
dopamine transporter (DAT), which is the primary mechanism underpinning their abuse …

Series of (([1, 1′-Biphenyl]-2-yl) methyl) sulfinylalkyl Alicyclic Amines as Novel and High Affinity Atypical Dopamine Transporter Inhibitors with Reduced hERG Activity

TC Ku, J Cao, SJ Won, J Guo… - ACS pharmacology & …, 2024 - ACS Publications
Currently, there are no FDA-approved medications for the treatment of psychostimulant use
disorders (PSUD). We have previously discovered “atypical” dopamine transporter (DAT) …

Structure-based virtual screening, molecular dynamics and binding affinity calculations of some potential phytocompounds against SARS-CoV-2

SR Naik, P Bharadwaj, N Dingelstad… - Journal of …, 2022 - Taylor & Francis
COVID-19 caused by a positive-sense single stranded RNA virus named as severe acute
respiratory syndrome-Coronavirus-2 (SARS-CoV-2) triggered the global pandemic. This …