Results 51 to 60 of about 16,010 (186)

Artificial Intelligence-enabled cheminformatics approaches in Ayurveda-based drug discovery

International Journal of Ayurveda Research
Ayurveda contains a vast and diverse collection of botanicals, minerals, and classical formulations. Each Ayurvedic medicine often includes multiple components that act together on different biological pathways. This holistic approach naturally fits with
Aviral Apurva, Abhimanyu Kumar
doaj   +1 more source

Intelligent design of artificial biocatalyst for biomedical diseases

Journal of Intelligent Medicine, EarlyView.
This review summarizes recent advances in the intelligent design of artificial biocatalysts for biomedical diseases. By leveraging tailored design strategies, including environment‐responsive engineering and rational/artificial intelligence‐aided optimization, these biocatalysts enable precise modulation of pathological microenvironments and targeted ...
Lijie Zhang, Nan Song, Huanhuan Qiao, Si Sun   +3 more
wiley   +1 more source

Hydroxamic Acids as HDAC Inhibitor Drug Leads for Malaria

Medicinal Research Reviews, EarlyView.
ABSTRACT Malaria is a global health threat, with an estimated 282 million cases and 610,000 malaria‐associated deaths reported in 2024. Most mortality is due to infection by Plasmodium falciparum parasites, with the highest burden occurring in Sub‐Saharan Africa.
Wisam A. Dawood, Jacinta R. Macdonald, Christian Anzenhofer, Tina S. Skinner‐Adams, Robert C. Reid, Thomas Kurz, David P. Fairlie, Katherine T. Andrews   +7 more
wiley   +1 more source

QSAR Studies on Nitrobenzene Derivatives using Hyperpolarizability and Conductor like Screening model as Molecular Descriptors

Journal of the Turkish Chemical Society, Section A: Chemistry, 2022
Quantitative structure-activity relationship (QSAR) models were useful in understanding how chemical structure relates to the toxicology of chemicals. In the present study, we report quantum molecular descriptors using conductor like screening model (COs)
Ahmad NAZİB ALİAS, Zubainun MOHAMED ZABİDİ   +1 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

Evaluating Thiram‐Induced Embryotoxicity Using Integrated In Silico, In Vitro, and Transcriptomic Approaches

Environmental Toxicology, EarlyView.
ABSTRACT Long‐term exposure to low‐dose food contact materials (FCMs) has raised concerns regarding developmental toxicity. In the present study, we prioritized FCMs with potential developmental toxicity using a weight‐of‐evidence computational model, which predicted 127 chemicals to be of high concern.
Chia‐Chi Ho, Chun‐Wei Tung, B. Linju Yen, Chen‐Yi Weng, Ju‐Hsin Hsu, Ming‐Hsien Tsai, Salim Arrokhman, Pinpin Lin   +7 more
wiley   +1 more source

QSAR without borders

Chemical Society Reviews, 2020
Word cloud summary of diverse topics associated with QSAR modeling that are discussed in this review.
Eugene N. Muratov, Jürgen Bajorath, Robert P. Sheridan, Igor V. Tetko, Dmitry Filimonov, Vladimir Poroikov, Tudor I. Oprea, Igor I. Baskin, Alexandre Varnek, Adrian Roitberg, Olexandr Isayev, Stefano Curtalolo, Denis Fourches, Yoram Cohen, Alan Aspuru-Guzik, David A. Winkler, Dimitris Agrafiotis, Artem Cherkasov, Alexander Tropsha   +18 more
openaire   +7 more sources

QSAR study by 1,2,4-triazoles using several physicochemical descriptors

Macedonian Journal of Chemistry and Chemical Engineering, 2009
A QSAR study on the inhibition of Bacillus subtilis and Salmonella enteritidis by 1,2,4-triazoles using several physicochemical descriptors was performed. The 1,2,4-triazoles consist of 18 derivatives with N1-aryl- or N1- heteroaryl substituted rings and
Vesna Dimova, Nada Perišić-Janjić
doaj   +1 more source

Drugs that act on both G protein‐coupled receptors (GPCRs) and kinases: potentiation of effects, side effects and general aspects of drug pleiotropy

British Journal of Pharmacology, EarlyView.
Abstract Background A drug designed for a specific target often interacts with multiple targets, either unintentionally or as part of its intended mechanism of action. This has been called pharmacological pleiotropy or polypharmacology. There are key endogenous ligands such as ATP, GABA and glutamate that act on various proteins in humans. Furthermore,
Hampus Ljunggren, Aleksandr Sokolov, Flavio Ballante, Robert Fredriksson, Francisco Lagunas‐Rangel, Alexander S. Hauser, Stefan Knapp, Jörgen Jonsson, Helgi B. Schiöth   +8 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