Results 131 to 140 of about 5,479 (195)

The role and mechanism of chaperones Calnexin/Calreticulin in which ALLN selectively rescues the trafficking defective of HERG-A561V mutation

, 2018
Long QT (LQT) type 2 (LQT2) is caused by HERG mutation. L539fs/47 encodes a truncated protein, and its mechanisms in HERG mutation are unknown. HERG mutation plasmids were overexpressed in HEK293T cells, respectively, followed by analyzing lysates with ...
Peiliang Fang, Hai Qian, Jiangfang Lian, Zemin Cen, Tingting Shen, Jianqing Zhou, Kenan Lou, Ying Wang, Junbo Zhou, Ningsheng Liu   +9 more
core   +1 more source

Chlorine Position Governs the Multitarget Bioactivity of Phenylhydrazines: In Vitro Antioxidant, Anti‐Inflammatory, Anti‐Tyrosinase and Antibacterial Evaluation Supported by DFT and Molecular Docking

ChemistrySelect, Volume 11, Issue 37, 6 October 2026.
Positional chlorination emerges as a key determinant of multitarget activity in phenylhydrazines. The para‐chloro derivative H3 shows the strongest anti‐inflammatory response, notable antibacterial activity, favorable ADMET behavior, and high COX‐2 affinity. DFT descriptors and molecular docking rationalize these substitution‐dependent effects, linking
L. Aouachria, S. Issadi, H. Debab, I. Selatnia, A.G. Soliman, K. Metwally, O. M. A. Khamaysa, Han‐seung Lee, Hassane Lgaz   +8 more
wiley   +1 more source

Rosemary metabolite carnosic acid opens Kv1.1 via its voltage sensor and corrects Kv1.1‐linked episodic ataxia in mice

British Journal of Pharmacology, Volume 183, Issue 20, Page 6179-6198, October 2026.
Background and Purpose Episodic ataxia type 1 (EA1) is an autosomal dominant neurological disorder caused primarily by loss‐of‐function mutations in the voltage‐gated potassium channel Kv1.1 (KCNA1). Small molecules that restore Kv1.1 activity hold promise as targeted therapies for EA1, yet current pharmacological strategies remain limited ...
Rían W. Manville, Ryan F. Yoshimura, Hanh A. Nguyen, Ruiming Zhao, Derk J. Hogenkamp, Steve A. N. Goldstein, Geoffrey W. Abbott   +6 more
wiley   +1 more source

In silico modelling--pharmacophores and hERG channel models

, 2005
In computational drug design, modelling studies are undertaken following two main strategies that depend on which information is available. If experimental data exist only for the molecules displaying the biological property of interest, a so-called ...
RECANATINI, MAURIZIO, CAVALLI, ANDREA, MASETTI, MATTEO   +2 more
core  

Dynamics of hERG Closure Allow Novel Insights into hERG Blocking by Small Molecules

, 2016
Today, drug discovery routinely uses experimental assays to determine very early if a lead compound can yield certain types of off-target activity. Among such off targets is hERG.
Peter Schmidtke (550047), Marine Ciantar (206608), Isabelle Theret (1417282), Pierre Ducrot (1760215)   +3 more
core   +1 more source

Comprehensive in vitro profiling of traditional and emerging stimulants at monoamine transporters and the 5‐HT2A receptor

British Journal of Pharmacology, Volume 183, Issue 19, Page 5871-5894, October 2026.
A pharmacological profiling of 58 synthetic stimulants of various classes at dopamine, norepinephrine, and serotonin transporters and the 5‐HT2A receptor, most showing distinct class‐dependent profiles, with some indicating a high abuse potential. Background and Purpose New psychoactive substances (NPSs) often emerge on the illicit drug market with ...
Darta Stalberga, Robert Kronstrand, Bianca Schranz, Nick van Zijl, Sebastian Karlman, Soma Aref, Tobias Rautio, Svante Vikingsson, Mattias Persson, Henrik Green   +9 more
wiley   +1 more source

Integrating drug effects on individual cardiac ionic currents and cardiac action potentials to understand nonclinical translation to clinical ECG changes

Frontiers in Pharmacology
Concomitant inhibition of the late Na+ current (INaL) and/or the L-type Ca2+ current (ICaL) has been hypothesized to mitigate hERG block-mediated QTC prolongation.
Lars Johannesen, Najah Abi-Gerges, Katrina Sweat, Ana Roup, Guy Page, Claudia Alvarez Baron, Huimei Yu, Wendy W. Wu   +7 more
doaj   +1 more source

A Multi‐Scale Computational Framework for Anti‐Persister Tuberculosis Drug Discovery

Chemical Biology &Drug Design, Volume 108, Issue 4, October 2026.
This review presents an integrated QSAR–scaffold design–docking–MD framework for discovering anti‐persister tuberculosis agents active in dormant granuloma‐like conditions. By targeting Mtb bioenergetics and prioritising dual NDH‐2/cytochrome bd oxidase inhibition, the workflow advances rational design of candidates with higher resistance barriers ...
Said Moshawih, Anguraj Moulishankar, Chee Yan Choo, Khang Wen Goh, Chrismawan Ardianto, Azam Che Idris, Long Chiau Ming   +6 more
wiley   +1 more source

Targeting a Leukemia‐Relevant Protein–Protein Interface: N‐Aryl Anthranilic Acids as Disruptors of the c‐Myb–CBP/p300 KIX Interaction

Chemical Biology &Drug Design, Volume 108, Issue 4, October 2026.
An integrated virtual screening, MD/MM‐PBSA, and MST workflow identifies N‐aryl anthranilic acids as disruptors of the leukemia‐relevant c‐Myb–CBP/p300 KIX interface. Hit C3 destabilizes the complex and inhibits c‐Myb–KIX binding more potently than Naphthol AS‐E phosphate.
Haifa E. Alfassam, Emadeldin M. Kamel, Sarah I. Othman, Hanan M. Alharbi, Hassan A. Rudayni, Ahmed A. Allam, Al Mokhtar Lamsabhi   +6 more
wiley   +1 more source

Determining properties of human‐induced pluripotent stem cell‐derived cardiomyocytes using spatially resolved electromechanical metrics

The Journal of Physiology, Volume 604, Issue 19, Page 8069-8099, 1 October 2026.
Abstract figure legend In this study, we use human‐induced pluripotent stem cell‐derived cardiomyocyte (hiPSC‐CM) experiments and computational modelling to identify the mechanism of action of drug compounds. In the hiPSC‐CM experiments, optical measurements of cell collections are recorded in the baseline case and after drug exposure.
Karoline Horgmo Jæger, Verena Charwat, Kevin E. Healy, Samuel Wall, Aslak Tveito   +4 more
wiley   +1 more source