Results 51 to 60 of about 10,809,308 (293)

Digitizing Chemical Discovery with a Bayesian Explorer for Interpreting Reactivity Data [PDF]

, 2022
Interpretating the outcome of chemistry experiments consistently is slow and often introduces unwanted hidden bias. This difficulty limits the scale of collectable data and often leads to exclusion of negative results, which severely limits progress in ...
Leroy, Cronin, S. Hessam, Mehr, Caramelli, Dario, Dario, Caramelli, Mehr, S. Hessam M., Cronin, Lee   +5 more
core   +2 more sources

Density Functional Theory Study on Chemical Reactivity of Aspirin: Substituent Effect

مجلة بغداد للعلوم
There is strong evidence that thrombotic and inflammatory mechanisms play a role in COVID-19 severity. COVID-19 morality may be reduced by common drugs that block these pathways, such as Aspirin. New Aspirin derivatives were suggested by functionalizing
Halah T. Mohammed, Ahmed M. Kamil, Abbas A-Ali Drea, Hayder M. Abduljalil, Waleed K. Alkhafaje   +4 more
doaj   +1 more source

CDFT-Based Reactivity Descriptors as a Useful MEDT Chemoinformatics Tool for the Study of the Virotoxin Family of Fungal Peptides

Molecules, 2019
Virotoxins are monocyclic peptides formed by at least five different compounds: alaviroidin, viroisin, deoxoviroisin, viroidin and deoxovirodin. These are toxic peptides singularly found in Amanita virosa mushrooms.
Norma Flores-Holguín, Juan Frau, Daniel Glossman-Mitnik   +2 more
doaj   +1 more source

Partial depletion of plasminogen activator inhibitor‐1 decreases subcutaneous fat cell hypertrophy and liver cholesterol in high‐fat‐fed female mice

FEBS Letters, EarlyView.
Obesity raises blood levels of PAI‐1, a protein linked to metabolic dysfunction‐associated steatotic liver disease in people with obesity. In female mice fed a high‐fat diet, partially lowering PAI‐1 led to smaller subcutaneous fat cells and lower liver cholesterol, without changing body weight or insulin sensitivity.
Claudia E. Ramirez Bustamante, Robert Sharp, Pradip K. Saha, Elizabeth S. Anaya, Elizabeth L. Lieu, Evelyn L. de Groot, Pooja Patel, Mi Jeong Heo, Aaron R. Cox, Kang Ho Kim, Sean M. Hartig   +10 more
wiley   +1 more source

Chemical graphs enumeration and chemical reactivity: thermodynamic and kinetic considerations [PDF]

, 1988
Recent interplay between the enumeration of chemical graphs and the theory of chemical reactivity based on stationary points of the potential energy hypersurface is surveyed.
Slanina, Zdeněk
core   +1 more source

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

Translophagy—A potential link between autophagy impairment and translational errors

FEBS Letters, EarlyView.
Neurodegenerative diseases are characterised by the accumulation of abnormal proteins and protein aggregates, but their origin often remains unknown. We propose that selective autophagy removes damaged protein‐making machinery, preventing errors during protein synthesis.
Mykola V. Korolchuk, Gailing Ma, Robin Antrobus, Diego Manni, Marco Trevisan‐Herraz, Mustafa Khwaja, Max Brown, Gavin D. Richardson, Masaaki Komatsu, Daniel Erskine, Viktor I. Korolchuk, Tetsushi Kataura   +11 more
wiley   +1 more source

Specioside (SS) & verminoside (VS) (Iridoid glycosides): isolation, characterization and comparable quantum chemical studies using density functional theory (DFT)

Heliyon, 2019
Two biologically important molecules specioside (SS) and verminoside (VS) have been isolated from the ethanolic extract of stem bark of Kigelia pinnata.
Monika Saini, Reetu Sangwan, Mohammad Faheem Khan, Ashok Kumar, Ruchi Verma, Sudha Jain   +5 more
doaj   +1 more source

BALY'S THEORY OF CHEMICAL REACTION AND REACTIVITY.¹ [PDF]

Journal of the American Chemical Society, 1916
n ...
openaire   +1 more source

Functional comparison of EncB and EncC cargo proteins in iron storage within the Myxococcus xanthus encapsulin

FEBS Letters, EarlyView.
Encapsulins are protein nanocompartments that play an important role in iron storage. In the Myxococcus xanthus encapsulin system, two cargo proteins called EncB and EncC contribute to iron mineralization. Here, we show that EncB and EncC generate iron‐containing minerals with distinct chemical compositions, suggesting that the composition of stored ...
Harry B. McDowell, Thomas Walther, Egbert Hoiczyk   +2 more
wiley   +1 more source