Results 251 to 260 of about 36,434 (294)

Detection of probable phytochemical inhibitors targeting kallikrein related peptidase 7 (KLK7) in ovarian cancer through molecular dynamics and virtual screening approaches. [PDF]

Sci Rep
Farooq A, Mateen RM, Ali M, Javed M, Dera AA, Asimov A, Ali SK, Jaber F, Bibi S, Bahadur A, Iqbal S, Mahmood S, Althobiti RA, Alghamdi AA.   +13 more
europepmc   +1 more source

Vitexicarpin suppresses colorectal and non-small cell lung cancer via selective inhibition of Anoctamin 1. [PDF]

Front Pharmacol
Seo Y, Lee S, Das R, Jeong SB, Park CS, Kim M, Yoon DK, Sultana A, Das K, Lee JE, Jeon YH, Thanh Huong PT, Nhiem NX, Woo J.   +13 more
europepmc   +1 more source

Sex-specific human electromechanical multiscale in-silico models for virtual therapy evaluation. [PDF]

J Mol Cell Cardiol Plus
Holmes M, Wang ZJ, Doste R, Camps J, Martinez-Navarro H, Smith H, Tomek J, Rodriguez B.   +7 more
europepmc   +1 more source

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In silico prediction of hERG blockers using machine learning and deep learning approaches

Journal of Applied Toxicology, 2023
The human ether‐à‐go‐go‐related gene (hERG) is associated with drug cardiotoxicity. If the hERG channel is blocked, it will lead to prolonged QT interval and cause sudden death in severe cases.
Yuanting Chen, Xinxin Yu, Weihua Li, Yun Tang, Guixia Liu   +4 more
semanticscholar   +1 more source

HergSPred: Accurate Classification of hERG Blockers/Nonblockers with Machine-Learning Models

Journal of Chemical Information and Modeling, 2022
The human ether-à-go-go-related gene (hERG) K+ channel plays an important role in cardiac action potentials. The inhibition of the hERG channel may lead to long QT syndrome (LQTS) and even sudden cardiac death.
Xudong Zhang, Jun Mao, Min Wei, Yifei Qi, John Z. H. Zhang   +4 more
semanticscholar   +1 more source

Optimization of TopoIV Potency, ADMET Properties, and hERG Inhibition of 5-Amino-1,3-dioxane-Linked Novel Bacterial Topoisomerase Inhibitors: Identification of a Lead with In Vivo Efficacy against MRSA.

Journal of Medicinal Chemistry, 2021
Novel bacterial topoisomerase inhibitors (NBTIs) are among the most promising new antibiotics in preclinical/clinical development. We previously reported dioxane-linked NBTIs with potent antistaphylococcal activity and reduced hERG inhibition, a key ...
Yanran Lu, Sandip Vibhute, Linsen Li, A. Okumu, S. C. Ratigan, S. Nolan, Jonathan L. Papa, Chelsea A. Mann, Anthony English, Anna Chen, Justin T. Seffernick, Bryan J. Koci, Leonard R. Duncan, Brieanna M Roth, J. Cummings, R. Slayden, S. Lindert, C. McElroy, D. Wozniak, J. Yalowich, Mark J. Mitton-Fry   +20 more
semanticscholar   +1 more source

DeepHIT: a deep learning framework for prediction of hERG-induced cardiotoxicity

Bioinform., 2020
MOTIVATION Blockade of the human ether-à-go-go-related gene (hERG) channel by small compounds causes a prolonged QT interval that can lead to severe cardiotoxicity and is a major cause of the many failures in drug development.
J. Ryu, Mi Young Lee, J. H. Lee, B. Lee, K. Oh   +4 more
semanticscholar   +1 more source

Pathways of HERG inactivation

American Journal of Physiology-Heart and Circulatory Physiology, 1999
The rapid, repolarizing K+ current in cardiomyocytes ( I Kr) has unique inwardly rectifying properties that contribute importantly to the downstroke of the cardiac action potential. The human ether-à-go-go-related gene ( HERG) expresses a macroscopic current virtually identical to I Kr, but a description of the single-channel properties that cause ...
J, Kiehn, A E, Lacerda, A M, Brown
openaire   +2 more sources

A Composite Model for hERG Blockade [PDF]

ChemMedChem, 2008
AbstracthERG blockade is one of the major toxicological problems in lead structure optimization. Reliable ligand‐based in silico models for predicting hERG blockade therefore have considerable potential for saving time and money, as patch‐clamp measurements are very expensive and no crystal structures of the hERG‐encoded channel are available.
Kramer, C., Beck, B., Kriegl, J. M., Clark, Tim   +3 more
openaire   +2 more sources