Circular fingerprints -- the representation of molecular structures by atom neighborhoods -- have been applied to a wide range of applications, such as similarity searching and the prediction of absorption, distribution, metabolism, excretion and toxicity properties. In recent years there has been a surge in applications resulting from the superior performance of circular fingerprints in comparative studies. This feature examines the nature of circular fingerprints as well as their applications, including virtual screening, metabolism prediction and the estimation of pK((a)) constants.
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Int J Biol Macromol
January 2025
Post Graduate Department of Chemistry, Panskura Banamali College (Vidyasagar University), Panskura R.S, Midnapore (East), West Bengal 721152, India. Electronic address:
Two newly synthesized ligands, 1-((2-(4-(4-methoxyphenyl)thiazol-2-yl)hydrazono)methyl)naphthalen-2-ol (HL1) and 1-((2-(4-(naphthalen-1-yl)thiazol-2-yl)hydrazono)methyl)naphthalen-2-ol (HL2) were characterized using spectroscopy and single X-ray crystallography. Both belong to triclinic systems with space groups P21/c (HL1) and P-1 (HL2), exhibiting planar structures. Biological assays revealed significant antitumor activity, with HL2 showing significant antitumor activity against HepG2 cells (IC: 3.
View Article and Find Full Text PDFBiochem J
January 2025
Centre for DNA Fingerprinting and Diagnostics, Hyderabad, India.
The bacterial transcription terminator Rho is a hexameric ATP-dependent RNA helicase that dislodges elongating RNA polymerases. It has an N-terminal primary RNA binding site (PBS) on each subunit and a C-terminal secondary RNA binding site at the central channel. Here, we show that Rho also binds to linear longer double-stranded DNAs (dsDNA) and the circular plasmids non-specifically using its PBS.
View Article and Find Full Text PDFACS Omega
December 2024
Computational Medicine Lab, Department of IT Convergence Engineering, Kumoh National Institute of Technology, Gumi 39177, Republic of Korea.
This study introduces an innovative computational approach using hybrid machine learning models to predict toxicity across eight critical end points: cardiac toxicity, inhalation toxicity, dermal toxicity, oral toxicity, skin irritation, skin sensitization, eye irritation, and respiratory irritation. Leveraging advanced cheminformatics tools, we extracted relevant features from curated data sets, incorporating a range of descriptors such as Morgan circular fingerprints, MACCS keys, Mordred calculation descriptors, and physicochemical properties. The consensus model was developed by selecting the best-performing classifier-Random Forest (RF), eXtreme Gradient Boosting (XGBoost), or Support Vector Machines (SVM)-for each descriptor, optimizing predictive accuracy and robustness across the end points.
View Article and Find Full Text PDFJ Colloid Interface Sci
April 2025
Department of Chemistry 'Ugo Schiff', University of Florence, via della Lastruccia 3-13, 50019 Sesto Fiorentino (FI), Italy. Electronic address:
The polyallylamine hydrochloride (PAH) polymer is here functionalized with branched and biocompatible polysaccharide dextran (DEX) molecules. Covalent conjugation of DEX to PAH has been achieved through a straightforward reductive amination approach, allowing for a controlled number of DEX chains per PAH polymer (PAH:DEX, n = 0.1, 0.
View Article and Find Full Text PDFAn Acad Bras Cienc
November 2024
State University of Rio de Janeiro (UERJ), DNA Diagnostic Laboratory (LDD), São Francisco Xavier St., 524, Maracanã, 20550-013 Rio de Janeiro, RJ, Brazil.
In forensics, genetic human identification is generally achieved by nuclear STR DNA typing. However, forensic samples often yield DNA in exiguous quantity and low quality, impairing the generation of conclusive DNA profiles by STR typing. In such cases, mitochondrial DNA (mtDNA) can be used as an alternative solution in forensic human identification.
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