Benzimidazole compounds are known for their broad spectrum therapeutic potentials. A small library of benzimidazole derivatives were designed and synthesized via a one-pot telescopic grinding approach. The ability of these molecules as proposed anticancer agents were evaluated by their potential to bind to two important cancer pathway protein targets, human estrogen receptors and cyclin dependant kinases, 3ERT and 5FGK respectively. Further nucleic acid binding and reactive oxygen species (ROS) scavenging capacity being in the scope for anticancer potential evaluations, the ability of these molecules have been evaluated for the same. Further, to support the experimental and computational results, AI-assisted tools were employed to predict the anticancer activity (PASS) as well as to identify false positives (PAINS). Also, the druggability of the proposed compounds was evaluated by following their pharmacokinetic parameters - ADME.
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http://dx.doi.org/10.1002/cmdc.202400365 | DOI Listing |
J Org Chem
January 2025
Laboratory of Pharmaceutical Chemistry, Kyoto Pharmaceutical University, Yamashina-ku, Kyoto 607-8412, Japan.
A one-pot, telescoped transformation of silyl ethers into cyanides that proceeds via silyl-ether oxidation mediated by nitroxyl-radical catalyst and [bis(trifluoroacetoxy)iodo]benzene followed by an imine formation-oxidation sequence using iodine and aqueous ammonia is reported. This transformation is effective for the site-selective transformation of benzylic and allylic silyl ethers in the presence of other silyl ethers. Using an -protected oxime and a catalytic amount of triflic acid instead of iodine/aqueous ammonia is also effective for cyanation.
View Article and Find Full Text PDFChem Sci
November 2024
School of Chemistry and Molecular Biosciences, University of Queensland Brisbane 4072 Queensland Australia
In 1981, Maier and Schleyer first identified a select number of cage bicyclic olefins (alkenes) as "hyperstable", and predicted them to be "remarkably unreactive", based solely on theoretical methods. Since that time only three systems meeting the criteria of a hyperstable alkene have been reported in the literature. A one-pot, telescoped synthesis, of four hyperstable alkenes is reported herein, which has uncovered unexpected reactivity towards oxidation.
View Article and Find Full Text PDFACS Med Chem Lett
November 2024
Department of Chemistry, School of Advanced Sciences, Vellore Institute of Technology (VIT), Vellore 632014, Tamil Nadu, India.
Inhibition of vascular endothelial growth factor receptor 2 (VEGFR-2) facilitates potent antiangiogenic and anticancer responses. In this regard, the development of effective pharmacophores, i.e.
View Article and Find Full Text PDFJ Org Chem
October 2024
Faculty of Chemistry, University of Lodz, Tamka 12, Łódź 91403, Poland.
Readily available 2-unsubstituted imidazole -oxides were examined as starting materials for the preparation of fully substituted 1,4,5-aryl/alkyl 2-trifluoromethylsulfanyl-imidazoles. Whereas activation of the -oxide function followed by attempted nucleophilic addition of the SCF was in vain, the alternative approach involving "sulfur transfer reaction" and subsequent electrophilic trifluoromethylation with Togni reagent provided target products in high yield via a one-pot procedure. The structure of representative enantiomerically pure imidazol-2-yl trifluoromethyl sulfide was confirmed by X-ray analysis.
View Article and Find Full Text PDFJ Org Chem
September 2024
Department of Chemistry, Temple University, 1901 North 13th Street, Philadelphia, Pennsylvania 19122, United States.
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