Results 31 to 40 of about 3,487,707 (291)

Conceptual DFT as a chemoinformatics tool for the study of the Taltobulin anticancer peptide

BMC Research Notes, 2019
Objective A well-behaved model chemistry previously validated for the study of the chemical reactivity of peptides was considered for the calculation of the molecular properties and structure of the Taltobulin anticancer peptide.
Norma Flores-Holguín, Juan Frau, Daniel Glossman-Mitnik   +2 more
doaj   +1 more source

Industry-scale application and evaluation of deep learning for drug target prediction [PDF]

, 2019
Artificial intelligence (AI) is undergoing a revolution thanks to the breakthroughs of machine learning algorithms in computer vision, speech recognition, natural language processing and generative modelling.
Ashby, Thomas J., Böhm, Stanislav, Ceulemans, Hugo, Chen, Hongming, Chupakhin, Vladimir, Cima, Vojtěch, Engkvist, Ola, Golib-Dzib, Jose-Felipe, Greene, Nigel, Hochreiter, Sepp, Jeliazkova, Nina, Klambauer, Günter, Martinovič, Jan, Mayr, Andreas, Sturm, Noe, Van, Thanh Le, Vander Aa, Tom, Vandriessche, Yves, Wegner, Joerg   +18 more
core   +2 more sources

Conceptual Density Functional Theory Study of the Chemical Reactivity Properties and Bioactivity Scores of the Leu-Enkephalin Opioid Peptide Neurotransmitter

Computational Molecular Bioscience, 2019
The SMD solvation model (Solvation Model based on the Density) and eight density functionals, CAM-B3LYP, LC-ωPBE, M11, MN12SX, N12SX, ωB97, ωB97X, and ωB97XD, were assessed in link with the Def2TZVP basis set for the calculation of the structure of the ...
J. Frau, N. Flores-Holguín, D. Glossman‐Mitnik   +2 more
semanticscholar   +1 more source

Protective Activity of Broccoli Sprout Juice in a Human Intestinal Cell Model of Gut Inflammation [PDF]

, 2016
Benefits to health from a high consumption of fruits and vegetables are well established and have been attributed to bioactive secondary metabolites present in edible plants.
Baima, Simona, Ferruzza, Simonetta, Giusti, Anna Maria, Maldini, Mariateresa, Mattivi, Fulvio, Moneta, Elisabetta, Morelli, Giorgio, Murgia, Chiara, Nardini, Mirella, Natella, Fausta, Ranaldi, Giulia, Rossi, Carlotta, Sambuy, Yula, Scaccini, Cristina, Trošt, Kajetan   +14 more
core   +3 more sources

Endothelial Extracellular Signal‐Regulated Kinase/Thromboxane A2/Prostanoid Receptor Pathway Aggravates Endothelial Dysfunction and Insulin Resistance in a Mouse Model of Metabolic Syndrome

Journal of the American Heart Association: Cardiovascular and Cerebrovascular Disease, 2022
Background Metabolic syndrome is characterized by insulin resistance, which impairs intracellular signaling pathways and endothelial NO bioactivity, leading to cardiovascular complications. Extracellular signal‐regulated kinase (ERK) is a major component
Atsushi Sato, Yusuke Yumita, Kazuki Kagami, Yuki Ishinoda, Toyokazu Kimura, Ayumu Osaki, Takumi Toya, Takayuki Namba, Shogo Endo, Yasuo Ido, Yuji Nagatomo, Yasushi Satoh, Takeshi Adachi   +12 more
doaj   +1 more source

Acute and Chronic Effects of Green Oat (Avena sativa) Extract on Cognitive Function and Mood during a Laboratory Stressor in Healthy Adults: A Randomised, Double-Blind, Placebo-Controlled Study in Healthy Humans [PDF]

, 2020
Green oat (Avena sativa) extracts contain several groups of potentially psychoactive phytochemicals. Previous research has demonstrated improvements in cognitive function following a single dose of these extracts, but not following chronic ...
Bonnländer, Bernd, Forster, Joanne, Jackson, Philippa, Kennedy, David, Khan, Julie, Lang, Stefanie C., Pischel, Ivo, Wightman, Emma   +7 more
core   +2 more sources

In Silico Comparison of Drug-Likeness of Phytochemicals from Nine Herbal Plants against Asthma

Chemistry Proceedings, 2022
Asthma is a chronic obstructive pulmonary disease, affecting approximately 300 million people worldwide. Current therapies have disadvantages such as side effects and high costs.
Tharindra Weerakoon, Nisshaptha Nadarajah, Ramlah Rizwan, Rithmi Ranathunga, Janani Vithanage   +4 more
doaj   +1 more source

Passive immunization against Histomonas meleagridis does not protect turkeys from an experimental infection [PDF]

, 2009
Histomonosis or blackhead is a disease of gallinaceous birds, caused by the protozoan Histomonas meleagridis. As recent regulatory action has removed almost all drugs against this disease from the European market, the development of new prophylactics has
Bleyen, Nele, De Gussem, Maarten, Goddeeris, Bruno, Ons, Ellen   +3 more
core   +4 more sources

Synthesis of Novel Oxadiazole Derivatives, Molecular Properties Prediction and Molecular Docking Studies

Journal of the Turkish Chemical Society, Section A: Chemistry, 2020
In this work, synthesis of novel 1,3,4-oxadiazole derivatives were reported. Good molecular properties profile was predicted for the target compounds. In drug likeness prediction, compound 4b and 8b possess the highest score of 0.31 and 0.33, respectively.
Zühal Kılıç Kurt
doaj   +1 more source

A multilayer network approach for guiding drug repositioning in neglected diseases [PDF]

, 2016
Drug development for neglected diseases has been historically hampered due to lack of market incentives. The advent of public domain resources containing chemical information from high throughput screenings is changing the landscape of drug discovery for
Berenstein, Ariel José, Chernomoretz, Ariel, Fernandez Aguero, Maria Jose, Magariños, María Paula   +3 more
core   +3 more sources