Ecotoxicological assessment of pharmaceuticals and personal care products using predictive toxicology approaches

S Kar, H Sanderson, K Roy, E Benfenati… - Green …, 2020 - pubs.rsc.org
The use of active pharmaceutical ingredients (APIs) and personal care products (PCPs) is
growing day by day all over the world. Thus, these materials have appeared as …

Big data and artificial intelligence (AI) methodologies for computer-aided drug design (CADD)

JW Lee, MA Maria-Solano, TNL Vu… - Biochemical Society …, 2022 - portlandpress.com
There have been numerous advances in the development of computational and statistical
methods and applications of big data and artificial intelligence (AI) techniques for computer …

Impact of pharmaceuticals on the environment: risk assessment using QSAR modeling approach

S Kar, K Roy, J Leszczynski - Computational toxicology: methods and …, 2018 - Springer
An extensive use of pharmaceuticals and the widespread practices of their erroneous
disposal measures have made these products contaminants of emerging concern (CEC) …

Evaluation of the antifungal, antioxidant, and anti-diabetic potential of the essential oil of Curcuma longa leaves from the North-Western Himalayas by in vitro and in …

N Sharma, N Gupta, R Orfali, V Kumar, CN Patel… - Molecules, 2022 - mdpi.com
Essential oils (EOs) have gained immense popularity due to considerable interest in the
health, food, and pharmaceutical industries. The present study aimed to evaluate the …

An in silico approach for potential natural compounds as inhibitors of protein CDK1/Cks2

ASM Saikat - Chemistry Proceedings, 2021 - mdpi.com
CDKs are pivotal mediators essential for the cellular cycle progression. CDKs have relatively
constant levels, and their activity is regulated by cyclins, proteins whose concentrations …

Predicting mammalian metabolism and toxicity of pesticides in silico

RD Clark - Pest management science, 2018 - Wiley Online Library
Pesticides must be effective to be commercially viable but they must also be reasonably safe
for those who manufacture them, apply them, or consume the food they are used to produce …

Advancing understanding of human variability through toxicokinetic modeling, in vitro-in vivo extrapolation, and new approach methodologies

A Kreutz, X Chang, HT Hogberg, BA Wetmore - Human Genomics, 2024 - Springer
The merging of physiology and toxicokinetics, or pharmacokinetics, with computational
modeling to characterize dosimetry has led to major advances for both the chemical and …

Mathematical modeling approaches for assessing the joint toxicity of chemical mixtures based on luminescent bacteria: a systematic review

D Wang, S Wang, L Bai, MS Nasir, S Li… - Frontiers in …, 2020 - frontiersin.org
Developments in industrial applications inevitably accelerate the discharge of enormous
substances into the environment, whereas multi-component mixtures commonly cause joint …

Design, synthesis and antifungal activity of new schiff bases bearing 2-aminothiophene derivatives obtained by molecular simplification

IS Luna, WW Neves, RG Lima-Neto… - Journal of the Brazilian …, 2021 - SciELO Brasil
Seventeen Schiff bases bearing 2-aminothiophene derivatives were designed and
synthesized using molecular simplification. The resulting compounds (4a-4q) were …

[HTML][HTML] Transporter proteins knowledge graph construction and its application in drug development

XH Chen, Y Ruan, YG Liu, XY Duan, F Jiang… - Computational and …, 2023 - Elsevier
Transporters are the main determinant for pharmacokinetics characteristics of drugs, such as
absorption, distribution, and excretion of drugs in humans. However, it is difficult to perform …