Results 61 to 70 of about 15,312 (166)

A review on the structural characterization of nanomaterials for nano-QSAR models

Beilstein Journal of Nanotechnology
Quantitative structure–activity relationship (QSAR) models are routinely used to predict the properties and biological activity of chemicals to direct synthetic advances, perform massive screenings, and even to register new substances according to ...
Salvador Moncho, Eva Serrano-Candelas, Jesús Vicente de Julián-Ortiz, Rafael Gozalbes   +3 more
doaj   +1 more source

Computational Study on Potentially Active Antibacterial Compounds in Secondary Metabolites of Extremophilic Microorganisms

ChemistryOpen, EarlyView.
This study employed density functional theory (DFT) and conceptual DFT (CDFT) to calculate the structures and properties of potential antibacterial compounds derived from 16‐membered lactone ring‐containing secondary metabolites of extremophiles, as well as midecamycin.
Dilong Li, Yanni Wang, Yinhuan Huang, Hui Zhou, Xiaoyun Xia, Wei Huang, Chaojie Wang   +6 more
wiley   +1 more source

Cyanoacetamidobetaine—A Zwitterionic Nitrile Derivative

ChemistryOpen, EarlyView.
The reaction of sodium dicyanamide with betainium chloride in aqueous solution affords N‐cyano‐2‐(trimethylammonio)acetaminide (cyanoacetamidobetaine). Single crystal X‐ray diffraction reveals a monoclinic structure comprising a trimethylammonium head group connected to a cyanoacetaminide unit via a methylene bridge.
Pan Duan, Julia‐Maria Hübner, Florian Puls, Vitaliy Romaka, Hans‐Joachim Knölker, Michael Ruck   +5 more
wiley   +1 more source

Computer prediction of toxicity of new S-alkyl derivatives of 1,2,4-triazole

Aktualʹnì Pitannâ Farmacevtičnoï ì Medičnoï Nauki ta Praktiki
1,2,4-Triazole derivatives are of researchers’ significant interest due to their diverse biological properties, such as antimicrobial, anti-inflammatory, anticancer, and antioxidant activities.
V. V. Kalchenko, R. O. Shcherbyna
doaj   +1 more source

Computational studies and structural insights for discovery of potential natural aromatase modulators for hormone-dependent breast cancer [PDF]

BioImpacts
Introduction: The aromatase enzyme plays an important role in the progress of hormone-dependent breast cancer, especially in estrogen receptor-positive (ER+) breast cancers. In case of postmenopausal women, the aromatization of androstenedione to estrone
Snehal Aditya Arvindekar, Sanket Rathod, Prafulla Balkrishna Choudhari, Pradnya Kiran Mane, Aditya Umesh Arvindekar, Suraj Narayan Mali, Bapu Thorat   +6 more
doaj   +1 more source

A Machine Learning Approach to Predict Functional Performance From Measurable Protein Structural Characteristics: A Screening Tool for Protein Ingredient Quality

Proteins: Structure, Function, and Bioinformatics, EarlyView.
ABSTRACT The food industry is witnessing the emergence of specialized protein‐based functional ingredients for the use as gelling, thickening, and/or emulsifying agents in various food applications. Different sources of protein including species and cultivars, as well as variable processing conditions affect the protein's structural characteristics ...
Ronit Mandal, Sara Malvar, Ranveer Chandra, Baraem P. Ismail   +3 more
wiley   +1 more source

Paediatric developmental safety and the ICH E11A extrapolation of safety

British Journal of Clinical Pharmacology, EarlyView.
Gilbert J. Burckart, Susan M. Abdel‐Rahman, Gelareh Abulwerdi, Rebecca Racz, Sherbet Samuels, Dionna J. Green, Lynne P. Yao   +6 more
wiley   +1 more source

Peptidic product derived from trypsin autolysis modulates insect digestive proteases and supports plant biochemical defense

Pest Management Science, EarlyView.
XXXX Abstract BACKGROUND Spodoptera frugiperda, commonly known as the fall armyworm, is a highly economically significant pest that affects various crops, resulting in substantial losses in productivity. Managing this pest primarily relies on chemical insecticides; however, the repeated development of resistance to these chemicals has rendered them ...
Daniel Guimarães Silva Paulo, Halina Schultz, Yaremis Beatriz Meriño Cabrera, Ian Lucas Batista Santos, Maria Clara Neves Gomes Rodrigues, Milena Godoi Lima, Geisiane Aparecida Mariano, Rafael Junior de Andrade, Humberto Josué de Oliveira Ramos, Maria Goreti de Almeida Oliveira   +9 more
wiley   +1 more source

QSAR modeling of nanomaterials

WIREs Nanomedicine and Nanobiotechnology, 2011
AbstractA thorough understanding of the relationships between the physicochemical properties and the behavior of nanomaterials in biological systems is mandatory for designing safe and efficacious nanomedicines. Quantitative structure‐activity relationship (QSAR) methods help to establish such relationships, although their application to model the ...
BURELLO ENRICO, WORTH Andrew
openaire   +3 more sources

Molecular bases of insect odorant receptor function: specificity and evolution

Biological Reviews, Volume 101, Issue 2, Page 1036-1049, April 2026.
ABSTRACT Insect odorant receptors (ORs) are a class of chemoreceptors that insects use to detect volatile cues in their environment. In recent years, major advances in the field of structural biology have made it possible to obtain the first structures of insect ORs.
Zibo Li, Abhinob Baruah, Sridevi Bhamidipati, Nicolas Montagné, Emmanuelle Jacquin‐Joly, Camille Meslin   +5 more
wiley   +1 more source