High-throughput screening technologies in biological sciences of large libraries of compounds obtained via combinatorial or parallel chemistry approaches, as well as the application of design rules for drug-likeness, have resulted in more hits to be evaluated with respect to their ADME or drug metabolism and pharmacokinetic properties. The traditional in vivo methods using preclinical species, such as rat, dog or monkey, are no longer sufficient to cope with this demand. This editorial discusses the changes towards medium- to high-throughput in vitro and in silico ADME screening. In addition, much more attention is now put on early safety and risk assessment of promising lead series and potential clinical candidates.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1517/17425255.1.1.1 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Design, Synthesis, and In Vitro Evaluation of Aromatic Sulfonamides as Human Carbonic Anhydrase I, II, IX, and XII Inhibitors and Their Antioxidant Activity.
J Biochem Mol Toxicol
January 2025
Department of Medicinal Chemistry, National Institute of Pharmaceutical Education and Research, Guwahati, India.
This study is focused on the design, synthesis, and evaluation of some sulfonamide derivatives for their inhibitory effects on human carbonic anhydrase (hCA) enzymes I, II, IX, and XII as well as for their antioxidant activity. The purity of the synthesized molecules was confirmed by the HPLC purity analysis and was found in the range of 93%-100%. The inhibition constant (K) against hCA I ranged from 0.
View Article and Find Full Text PDFAn Integrative Computational Approach for the Identification of C-Abl Kinase Inhibitors from Anti-Parkinson Plant-Derived Bioactive.
Med Chem
January 2025
Department of Chemistry and Biochemistry, Faculty of Medicine and Pharmacy, Ibn Zohr University, Laayoune 70000, Morocco.
Background: Oxidative stress is strongly linked to neurodegeneration through the activation of c-Abl kinase, which arrests α-synuclein proteolysis by interacting with parkin interacting substrate (PARIS) and aminoacyl tRNA synthetase complex-interacting multifunctional protein 2 (AIMP2). This activation, triggered by ataxia-telangiectasia mutated (ATM) kinase, leads to dopaminergic neuron loss and α-synuclein aggregation, a critical pathophysiological aspect of Parkinson's disease (PD). To halt PD progression, pharmacological inhibition of c-Abl kinase is essential.
View Article and Find Full Text PDFImportance of Computer-Aided Drug Design in Modern Pharmaceutical Research.
Curr Drug Discov Technol
December 2024
Department of Pharmaceutical Chemistry, School of Pharmaceutical Sciences, Delhi Pharmaceutical Sciences and Research University, PushpViharSector-3, M-B Road, New Delhi, 110017, India.
Background: Computer-Aided Drug Design (CADD) approaches are essential in the drug discovery and development process. Both academic institutions and pharmaceutical and biotechnology corporations utilize them to enhance the efficacy of bioactive compounds.
Objective: This study aims to entice researchers by investigating the benefits of Computer-Aided Drug and Design (CADD) and its fundamental principles.
Improving natural red pigment production by Streptomyces phaeolivaceus strain GH27 for functionalization of textiles with in silico ADME prediction.
BMC Microbiol
January 2025
Microbial Chemistry Department, Biotechnology Research Institute, National Research Center, Dokki, Giza, Egypt.
The red pigment was recovered from the S. phaeolivaceus GH27 isolate, which was molecularly identified using 16S rRNA gene sequencing and submitted to GenBank as OQ145635.1.
View Article and Find Full Text PDFMolecular Characterization and Potential Inhibitors Prediction of Protein Arginine Methyltransferase-2 in Carcinoma: An Insight from Molecular Docking, ADMET Profiling and Molecular Dynamics Simulation Studies.
Euroasian J Hepatogastroenterol
December 2024
Department of Gastroenterology and Metabology, Ehime University Graduate School of Medicine, Ehime, Japan.
Objectives: To predict and characterize the three-dimensional (3D) structure of protein arginine methyltransferase 2 (PRMT2) using homology modeling, besides, the identification of potent inhibitors for enhanced comprehension of the biological function of this protein arginine methyltransferase (PRMT) family protein in carcinogenesis.
Materials And Methods: An method was employed to predict and characterize the three-dimensional structure. The bulk of PRMTs in the PDB shares just a structurally conserved catalytic core domain.
Want AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!