Different metal salts catalyzed alkylation or cycloaddition of indolylquinones with di-Et malonate via base-mediated have been developed.Due to differences in alkalinity and metal coordination, copper catalysis and zinc catalysis exclusively afforded selective products.This reaction offers an approach to generating the alkylated indolylquinones and polycyclic quinones N-heterocycles in 57- 89 % yields.

01 May 2025·Journal of Molecular Structure

Regioselective sulfenylation of indoles using sulfonyl hydrazides: In silico design, DFT calculation, hirshfeld surface analysis, ADMET study, molecular docking and anticancer activity

Author: Yadav, Vikas ; Yadav, Ashvani ; Kumar, Ajay ; Singh, Vishal Kumar ; Kumar, Rohit ; Kumar Rana, Vikas ; Prasad, Virendra ; Kushwaha, Ashish Kumar

We report the design, synthesis, and anticancer evaluation of some novel indole thioethers, constructed via an efficient and regioselective sulfenylation of indoles with sulfonyl hydrazides, facilitated by KSCN.This method offers a valuable tool for the synthesis of a variety of indole thioethers under mild reaction conditions with good to excellent yields.Initially, the drug like properties of all compounds were evaluated.Subsequently, six lead compounds were subjected to mol. docking studies targeting the active site of the B-RAF protein (PDB ID: 1UWH).These compounds demonstrated strong interactions with key amino acid residues, including Lys482 (3.47 Å ), Gln529 (3.28 Å ), Thr528 (2.85 Å ), Phe467 (2.85 Å ), Gly95 (2.86 Å ), Thr598 (3.30 Å ), His538 (3.37 Å ), Ser535 (3.22 Å ), and Asn579 (3.43 Å ), suggesting their potential as anticancer agents.DFT calculations of the novel thioethers revealed their energy gaps and binding affinities, while Hirshfeld surface anal. highlighted significant intermol. interactions within their crystal structures.In vitro cell-based assays were conducted on selected compounds to assess their cytotoxicity against human cancer cell lines.The results suggest that extending the exposure duration beyond 24 h may uncover significant cytotoxic effects.In conclusion, these compounds exhibit promising potential as anticancer agents against the tested human cancer cell lines.

01 Mar 2025·Synlett

An Indium(III) Triflate Catalyzed Simple and Efficient One-Pot Synthesis of Substituted 3,3-Diaryloxindoles and Bis(indol-3-yl) methanes from Indoles and Isatins or Aryl Aldehydes

Author: Rao, Narra Laxmana ; Vandana, Vemulapalli ; Alapati, Mohan Lakshmi Punna Rao ; Rao, Narra Laxmana ; Swamy, Kolakaluri Chaguru ; Vandana, Vemulapalli ; Swamy, Kolakaluri Chaguru ; Alapati, Mohan Lakshmi Punna Rao

AbstractIndium(III) triflate was found to be an efficient metal catalyst for the electrophilic substitution reaction of substituted indoles with various isatins or aryl aldehydes in acetonitrile solvent to afford the corresponding 3,3-diaryloxindoles or bis(indol-3-yl)methanes, respectively, in high yields at room temperature. This new procedure has remarkable features such as experimental simplicity, high conversions, good to excellent yields, short reaction times, and simple workup procedures

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Indication	Highest Phase	Country/Location	Organization	Date
Tuberculosis	Preclinical	Brazil	Pontifical Catholic University of Rio Grande Do Sul	16 Jul 2024

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