Results 101 to 110 of about 33,807 (258)

Quantum Chemical, Spectroscopic and In Silico (Molecular Docking, Molecular Dynamic and ADME) Studies on Anti‐Aging Pentapeptide‐3 (Vialox)

International Journal of Quantum Chemistry, Volume 125, Issue 15, August 5, 2025.
This study investigates the anti‐aging potential of Pentapeptide‐3 (Vialox) using quantum chemical, spectroscopic, and in silico methods. Molecular docking and dynamics analysis confirm its stable interactions with key aging‐related receptors, highlighting Pentapeptide‐3 as a promising candidate for cosmeceutical applications targeting skin aging ...
Dilan Akhan, Bilge Bicak, Serda Kecel Gunduz, Elif Akalin   +3 more
wiley   +1 more source

Avoiding hERG-liability in drug design via synergetic combinations of different (Q)SAR methodologies and data sources: a case study in an industrial setting

Journal of Cheminformatics, 2019
In this paper, we explore the impact of combining different in silico prediction approaches and data sources on the predictive performance of the resulting system.
T. Hanser, Fabian P. Steinmetz, Jeffrey Plante, F. Rippmann, Mireille Krier   +4 more
semanticscholar   +1 more source

Phytochemical Profiling, Antioxidant Capacity, and the Antidiabetic Potential of Atriplex halimus Extracts: UHPLC–MS/MS Analysis, In Vitro Enzyme Inhibition Assays, and Molecular Docking Studies

Food Science &Nutrition, Volume 13, Issue 8, August 2025.
Atriplex halimus extracts exhibited significant antidiabetic activity, notably inhibiting α‐amylase and hemoglobin glycation. UHPLC‐MS/MS analysis identified 21 phytochemicals, with trans‐cinnamic acid being the most abundant. Molecular docking revealed catechin and epigallocatechin as key bioactive compounds with strong binding affinities, surpassing ...
Mohammed Roubi, Nour Elhouda Daoudi, Mohammed Dalli, Salah‐eddine Azizi, Youness Mahdi, Ramzi A. Mothana, Hanan M. Al‐Yousef, Mohammed F. Hawwal, Fahd Kandsi, Raffaele Conte, Nadia Gseyra   +10 more
wiley   +1 more source

Congenital Short QT Syndrome [PDF]

, 2004
Long QT intervals in the ECG have long been associated with sudden cardiac death. The congenital long QT syndrome was first described in individuals with structurally normal hearts in 1957.1 Little was known about the significance of a short QT interval.
Antzelevitch, Charles, Francis, Johnson
core   +1 more source

Quantitative Structure–Activity Relationship Modeling and Molecular Docking Studies of TgCDPK1 Inhibitors in Toxoplasma gondii

MicrobiologyOpen, Volume 14, Issue 4, August 2025.
We computationally identified potent TgCDPK1 inhibitors, a promising drug target for Toxoplasma gondii. QSAR modeling using 152 ligands led to IC50 predictions with R² = 80.2. Molecular docking prioritized 10 ligands, with the best compound showing strong binding energy (−176.794 kcal/mol), advancing toxoplasmosis drug discovery.
Sara Lesani, Mehdi Tavalla, Gilda Eslami, Mohammad J. Boozhmehrani   +3 more
wiley   +1 more source

Intracellular and Extracellular Efficacy of Homoisoflavone Derivatives Against Mycobacterium Tuberculosis: Progress Toward Novel Antitubercular Agents

ChemMedChem, Volume 20, Issue 14, July 18, 2025.
A series of 42 homoisoflavones were synthesized and evaluated against Mycobacterium tuberculosis (Mtb). Three derivatives showed potent inhibition of Mtb strains. Evaluation in infected macrophages revealed promising intracellular activity, where one derivative featuring a nitrofuranyl and piperidine group emerges as the most promising.
Sanderson D. Calixto, Juliane S. Falcão, Stella S. Antunes, Marlon H. Araujo, Alexandre L. B. Cunha, David R. Martins, Sarah M. R. Nascimento, Thatiana L. B. V. Simão, Elena B. Lasunskaia, Nelilma C. Romeiro, Paulo R. R. Costa, Michelle F. Muzitano, Guilherme S. Caleffi   +12 more
wiley   +1 more source

Experimentally Validated Pharmacoinformatics Approach to Predict hERG Inhibition Potential of New Chemical Entities

Frontiers in Pharmacology, 2018
The hERG (human ether-a-go-go-related gene) encoded potassium ion (K+) channel plays a major role in cardiac repolarization. Drug-induced blockade of hERG has been a major cause of potentially lethal ventricular tachycardia termed Torsades de Pointes ...
Saba Munawar, M. Windley, E. Tse, M. Todd, A. Hill, J. Vandenberg, Ishrat Jabeen   +6 more
semanticscholar   +1 more source

Suppression of Star Formation in the Hosts of Low-Excitation Radio Galaxies

, 2015
The feedback from radio-loud active galactic nuclei (R-AGN) may help maintain low star formation (SF) rates in their early-type hosts, but the observational evidence for this mechanism has been inconclusive.
Pace, Cameron, Salim, Samir
core   +1 more source

Structural implications of hERG K+ channel block by a high-affinity minimally structured blocker

Journal of Biological Chemistry, 2018
Cardiac potassium channels encoded by human ether-à-go-go–related gene (hERG) are major targets for structurally diverse drugs associated with acquired long QT syndrome.
Matthew V. Helliwell, Yihong Zhang, A. El Harchi, C. Du, J. Hancox, C. Dempsey   +5 more
semanticscholar   +1 more source

Ion channels: structural basis for function and disease. [PDF]

, 1996
Ion channels are ubiquitous proteins that mediate nervous and muscular function, rapid transmembrane signaling events, and ionic and fluid balance. The cloning of genes encoding ion channels has led to major strides in understanding the mechanistic basis
Goldstein, SA
core   +1 more source