Ullmann-Type N-, S-, and O-Arylation Using a Well-Defined 7-Azaindole-N-oxide (7-AINO)-Based Copper(II) Catalyst: Scope and Application to Drug Synthesis

Article

Author: Talukdar, Vishal ; Halder, Pallabi ; Das, Parthasarathi ; Mondal, Krishanu

An air-stable, robust, and well-defined copper(II)-7-azaindole-N-oxide-based catalyst [Cu₂^II(7-AINO)₄] (abbreviated as Cu(II)-7-AINO) has been demonstrated as an efficient catalyst for various Ullmann-type coupling reactions. This easily prepared and cost-effective catalyst facilitates the arylation and heteroarylation of diverse N-, S-, and O-nucleophiles, including azoles, aminoazoles, (hetero)arylthiols, and phenols. Notably, they also exhibit substantial compatibility with a wide range of functional groups. Furthermore, the catalyst demonstrates significant selectivity for -NH sites of aminoazoles and -SH sites of aminothiophenols over -NH₂ sites in both cases, enhancing its versatility. Exploiting the catalyst's chemo- and regioselective properties, we have successfully demonstrated the applicability of our methodology in synthesizing various drug molecules. Specifically, Epirizole analogue, Nilotinib, and Vortioxetine were successfully synthesized using our protocol.

01 Mar 2023·Virus Research

A comparative study of COVID-19 transcriptional signatures between clinical samples and preclinical cell models in the search for disease master regulators and drug repositioning candidates

Article

Author: de Bastiani, Marco Antônio ; Klamt, Fábio ; Chapola, Henrique ; Schuster, Jussara Severo ; de Vargas, Daiani Machado ; Freitas, Matheus Becker ; Duarte, Marcelo Mendes

Coronavirus disease 2019 (COVID-19) is an acute viral disease with millions of cases worldwide. Although the number of daily new cases and deaths has been dropping, there is still a need for therapeutic alternatives to deal with severe cases. A promising strategy to prospect new therapeutic candidates is to investigate the regulatory mechanisms involved in COVID-19 progression using integrated transcriptomics approaches. In this work, we aimed to identify COVID-19 Master Regulators (MRs) using a series of publicly available gene expression datasets of lung tissue from patients which developed the severe form of the disease. We were able to identify a set of six potential COVID-19 MRs related to its severe form, namely TAL1, TEAD4, EPAS1, ATOH8, ERG, and ARNTL2. In addition, using the Connectivity Map drug repositioning approach, we identified 52 different drugs which could be used to revert the disease signature, thus being candidates for the design of novel clinical treatments. Furthermore, we compared the identified signature and drugs with the ones obtained from the analysis of nasopharyngeal swab samples from infected patients and preclinical cell models. This comparison showed significant similarities between them, although also revealing some limitations on the overlap between clinical and preclinical data in COVID-19, highlighting the need for careful selection of the best model for each disease stage.

02 Jan 2023·Molecular Simulation

Acetaminophen and mepirizole molecular adsorption studies on novel ζ – phosphorene nanotube based on first-principles investigation

Author: Chandiramouli, R. ; Nagarajan, V.

Based on the first-principles investigation, we explored the adsorption properties of two drug mols. on ζ - phosphorene nanotube (ζ-PNT) present in the aqueous environment.Firstly, the structural stableness of ζ-PNT is ensured with the support of formation energy (-5.005 eV/atom).Addnl., the electronic properties of ζ-PNT are studied by band structure and projected d. of states (PDOS) spectrum.The energy band gap of ζ-PNT is found to be 1.298 eV, which confirms the semiconductor nature of the base substrate.The ζ-PNT is used as the base substrate to adsorb acetaminophen and mepirizole drug mols. in the contaminated water.The adsorption energy of ζ-PNT owing to mol. adsorption of drug mols. figures out to be in the chemisorption regime (-4.244 eV to -9.058 eV).Besides, the variation in the energy band, charge transfer, band structure, and electron d. difference studies due to acetaminophen and mepirizole adsorption on ζ-PNT is reported.The outcome reveals that ζ-PNT is a possible material for acetaminophen and mepirizole removal from the contaminated water.

100 Deals associated with Epirizole

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KEGG	Wiki	ATC	Drug Bank
D01394	Epirizole	M01A	DB08991

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