New drugs, old targets: tweaking the dopamine system to treat psychostimulant use disorders
The abuse of illicit psychostimulants such as cocaine and methamphetamine continues to
pose significant health and societal challenges. Despite considerable efforts to develop …
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 …
generation of amyloid‐β (Aβ), and the amyloid cascade leading to amyloid plaque …
Structure-based prediction of hERG-related cardiotoxicity: A benchmark study
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 …
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
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 …
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 …
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 …
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 …
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 …
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) …
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 …
respiratory syndrome-Coronavirus-2 (SARS-CoV-2) triggered the global pandemic. This …