The Structure-Activity Relationship analysis is a complex process that can be enhanced by computational techniques. This article describes a simple tool for SAR analysis that has a graphic user interface and a flexible approach towards the input of molecular data. The application allows calculating molecular similarity represented by Tanimoto index & Euclid distance, as well as, determining activity cliffs by means of Structure-Activity Landscape Index. The calculation is performed in a pairwise manner either for the reference compound and other compounds or for all possible pairs in the data set. The results of SAR analysis are visualized using two types of plot. The application capability is demonstrated by the analysis of a set of COX2 inhibitors with respect to Isoxicam. This tool is available online: it includes manual and input file examples.
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http://dx.doi.org/10.1002/minf.201700094 | DOI Listing |
Spectrochim Acta A Mol Biomol Spectrosc
January 2025
Hebei Key Lab of Power Plant Flue Gas Multi-Pollutants Control, Department of Environmental Science and Engineering, North China Electric Power University, Baoding 071003, China; Guangdong Provincial Key Laboratory for Green Agricultural Production and Intelligent Equipment, School of Environmental Science and Engineering, Guangdong University of Petrochemical Technology, Maoming 525000, China. Electronic address:
The concentration of S is a vital environmental indicator for evaluating the quality of source water, surface water, and wastewater, and it has a significant impact on biological systems, particularly human health. Therefore, it is crucial to detect S selectively and sensitively. In this study, we developed a simple and rapid one-pot method to prepare a gold nanocluster (BSA-AuNCs) probe for fluorescence-enhanced detection of S toxemia and analyzed the morphological characteristics of BSA-AuNCs and its complex with S using various characterization techniques.
View Article and Find Full Text PDFBioorg Chem
January 2025
Department of In Vitro Carcinogenesis and Cellular Chemotherapy, Chittaranjan National Cancer Institute, 37, S. P. Mukherjee Road, Kolkata 700026, India. Electronic address:
Histone deacetylases (HDACs) play a critical role in chromatin remodelling and modulating the activity of various histone proteins. Aberrant HDAC functions has been related to the progression of breast cancer (BC), making HDAC inhibitors (HDACi) promising small-molecule therapeutics for its treatment. Hydroxamic acid (HA) is a significant pharmacophore due to its strong metal-chelating ability, HDAC inhibition properties, MMP inhibition abilities, and more.
View Article and Find Full Text PDFBioorg Med Chem Lett
January 2025
Calibr-Skaggs Institute for Innovative Medicines, a division of Scripps Research, La Jolla, CA 92037, United States. Electronic address:
Screening of the ChemDiv molecular library in cholesterol media against Mycobacterium tuberculosis (Mtb) H37Rv strain identified a novel isoxazole thiophene hit as a putative Rv1625c/Cya activator with a promising in vitro activity and good pharmacokinetic properties. Twenty-nine analogs were synthesized to assess the structure-activity relationships (SAR) to further improve potency. The most notable analog was P15, which showed an intramacrophage EC = 1.
View Article and Find Full Text PDFJ Environ Manage
January 2025
Fujian Province Key Laboratory of Pollution Control and Resource Reuse, College of Environmental and Resource Science, Fujian Normal University, Fuzhou, 350007, Fujian Province, China. Electronic address:
Since the widespread use of antibiotics, the residues of antibiotics have frequently been detected in various water sources, making antibiotic pollution an urgent environmental issue. In this paper, one-step green synthetic reduced graphene/manganese nanoparticles (rGO/Mn NPs) composites have been utilized as a novel environmentally-friendly catalyst for tetracycline (TC) removal. The results demonstrated that rGO/Mn NPs exhibit excellent adsorption performance for TC, and can efficiently activate sodium persulfate (PDS) to oxidize and degrade TC.
View Article and Find Full Text PDFMol Divers
January 2025
Department of Microbiology, Maharshi Dayanand University, Rohtak, Haryana, 124001, India.
Cyclotides are a class of plant-derived cyclic peptides having a distinctive structure with a cyclic cystine knot (CCK) motif. They are stable molecules that naturally play a role in plant defense. Till date, more than 750 cyclotides have been reported among diverse plant taxa belonging to Cucurbitaceae, Violaceae, Rubiaceae, Solanaceae, and Fabaceae.
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