Computational approaches in preclinical studies on drug discovery and development

F Wu, Y Zhou, L Li, X Shen, G Chen, X Wang… - Frontiers in …, 2020 - frontiersin.org
Because undesirable pharmacokinetics and toxicity are significant reasons for the failure of
drug development in the costly late stage, it has been widely recognized that drug ADMET …

Toxicity prediction based on artificial intelligence: A multidisciplinary overview

E Pérez Santín, R Rodríguez Solana… - Wiley …, 2021 - Wiley Online Library
The use and production of chemical compounds are subjected to strong legislative pressure.
Chemical toxicity and adverse effects derived from exposure to chemicals are key regulatory …

Concepts and applications of chemical fingerprint for hit and lead screening

J Yang, Y Cai, K Zhao, H Xie, X Chen - Drug Discovery Today, 2022 - Elsevier
Highlights•Providing concepts and generation processes of chemical fingerprints.•
Comparing the algorithms and characteristics among different types of fingerprints.• …

Azithromycin exposure during pregnancy disturbs the fetal development and its characteristic of multi-organ toxicity

X Lu, T Mao, Y Dai, L Zhu, X Li, Y Ao, H Wang - Life Sciences, 2023 - Elsevier
Aims Azithromycin is widely used in clinical practice for treating maternal infections during
pregnancy. Meanwhile, azithromycin, as an “emerging pollutant”, is increasingly polluting …

Phytochemical Screening, GCMS, FTIR profile of Bioactive Natural Products in the methanolic extracts of Cuminum cyminum seeds and oil

S Ramya, T Loganathan, M Chandran… - Journal of Drug …, 2022 - jddtonline.info
Seeds of cumin (Cuminum cyminum L.) are widely used as a spice for their distinctive
aroma. C. cyminum have been used in traditional medicine to treat a variety of diseases …

Bioinformatics and cheminformatics tools in early drug discovery

PK Parikh, JK Savjani, AK Gajjar… - Bioinformatics tools for …, 2023 - Wiley Online Library
Drug discovery is an important domain of research for chemical scientists and
pharmaceutical industries. However, this process encompasses several challenges of …

Evaluating the anti-urolithiasis potential of Ficus religiosa seed GC MS evaluated phytoconstituents based on their in-vitro antioxidant properties and in-silico ADMET …

F Pinipay, R Rokkam, S Botcha, RR Tamanam - Clinical Phytoscience, 2023 - Springer
Background Urolithiasis, the deposit of stones in the urinary tract is a pertinent clinical issue
in daily practice that imposes a burden on the human health system. Ficus religiosa plant …

ADME-Tox profile of Cuminaldehyde (4-Isopropylbenzaldehyde) from Cuminum cyminum seeds for potential biomedical applications

S Ramya, T Loganathan, M Chandran… - Journal of Drug …, 2022 - jddtonline.info
Abstract Cuminum cyminum L (Family: Apiaceae) is a small multipurpose herb. Seeds of
cumin are widely used as a spice for its distinctive aroma, and more commonly in various …

Prenatal exposure to corn oil, CMC-Na or DMSO affects physical development and multi-organ functions in fetal mice

K Chen, X Lu, D Xu, Y Guo, Y Ao, H Wang - Reproductive Toxicology, 2023 - Elsevier
Corn oil, sodium carboxymethyl cellulose (CMC-Na), and dimethyl sulfoxide (DMSO) are
widely used as solvents or suspensions in animal experiments, but the effects of prenatal …

Diamond morphology CuO nanomaterial's elastic properties, ADMET, optical, structural studies, electrical conductivity and antibacterial activities analysis

P Vivek, M Rekha, A Suvitha, M Kowsalya… - Inorganic and Nano …, 2022 - Taylor & Francis
Abstract Copper oxide nanoparticles (CuO NPs) with well-defined diamond-shaped
morphology were prepared efficaciously through co-precipitating method. The elastic …