Anticancer activity and morphological analysis of Pt (II) complexes: Their DFT approach, docking simulation, and ADME‐Tox profiling

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Anticancer activity and morphological analysis of Pt (II) complexes: Their DFT approach, docking simulation, and ADME-Tox profiling

Pt (II)-based complexes showed notable antiproliferative activity against three cancerous cell lines. DFT calculations, docking studies, and ADME-Tox profiling suggest that these complexes are worth of further studies as potential therapeutic candidates.


A consistent series of Pt (II) polypyridyl complexes (i.e., LDP-10–25), previously obtained and characterized by our research group, underwent extensive biological investigations to verify their activity profile as target-based anticancer agents. Preliminary in vitro screening at 10 μM against three tumor cell lines known to overexpress DNA G-4 (MDA-MB 231, U87, and U2-OS) pointed out that four of them, namely, LDP-15, LDP-16, LDP-24, and LDP-25, had promising cytotoxic activity compared with cisplatin. Therefore, these four compounds were selected for continuous assays against the same three cell lines and morphological analyses on U2-OS cells that showed IC50 values in the micromolar range and remarkable changes in nuclei shape and cytoskeleton integrity, respectively. Docking studies supported the idea that the antiproliferative activity of the complexes could be attributed to their interaction via a hybrid binding mode with the intended molecular target, DNA G-4. In addition, in silico ADME-Tox profiling studies showed no risk of tumorigenic, irritant, or reproductive effects for the title compounds. DFT calculations were used to verify the structural characteristics of the four selected compounds and to investigate their electronic behavior. Overall, the results obtained, both experimentally and theoretically, indicate that LDP-15, LDP-16, LDP-24, and LDP-25 complexes could be useful for further study as potential therapeutic agents.

A highly sensitive chemosensor based on a metal‐organic framework for determining zinc ions in cosmetics creams and wastewater

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A highly sensitive chemosensor based on a metal-organic framework for determining zinc ions in cosmetics creams and wastewater

A novel chemosensor was developed to detect Zn2+ in cosmetics creams and water samples with superior precision. The utilized chemosensor comprises NH2–UiO–MOF as a base MOF and 2-acetyl-6-bromopyridine as a ligand named 2A6BrP=N–UiO–MOF chemosensor.


A novel chemosensor has been developed for the precise detection of Zn2+ in cosmetics creams and water samples, exhibiting remarkable accuracy. This new chemosensor is composed of NH2–UiO–MOF serving as the base MOF, with 2-acetyl-6-bromopyridine acting as the ligand, referred to as the 2A6BrP=N–UiO–MOF chemosensor. Extensive studies have been conducted to optimize the spectrophotometric and fluorometric detection of Zn2+ ions using this new chemosensor. Achieving a consistent and stable spectroscopic signal with the 2A6BrP=N–UiO–MOF chemosensor necessitated a response time of less than 30 s. Validation of the proposed methods followed ICH (International Council for Harmonisation of Technical Requirements for Pharmaceuticals for Human Use) guidelines, ensuring precision in determining limits of detection (LODs), limits of quantification (LOQs), linearity, and precision. The spectrophotometric and fluorometric techniques yielded highly sensitive LOD values of 15.50 (ppb) and 8.70 ppb, respectively, for Zn2+ ions. Furthermore, research indicated that the 2A6BrP=N–UiO–MOF chemosensor can be efficiently recycled up to eight times by treating it with 0.1 M HCl, showcasing its potential for sustainability. Subsequently, the application of the 2A6BrP=N–UiO–MOF chemosensor demonstrated its remarkable efficacy in detecting Zn2+ in various real water samples. Its exceptional sensitivity and selectivity make it a valuable tool for accurate Zn2+ detection in practical environmental settings.

Copper (II)‐azo sulfathiazole complex immobilized on UiO‐66‐NH2 (MOF) as a catalyst for the one‐pot synthesis of spiroindole‐pyranopyrazoles

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Copper (II)-azo sulfathiazole complex immobilized on UiO-66-NH2 (MOF) as a catalyst for the one-pot synthesis of spiroindole-pyranopyrazoles

A new metal-organic framework nanocatalyst (Cu@UIO-66-AST) has been prepared from UiO-66-NH2 through a post-synthesis modification process. The catalytic efficiency of Cu@UIO-66-AST as an acid Lewis was investigated in the synthesis of spiroindole-pyranopyrazoles. The catalyst can be recycled and reused for up to eight subsequent runs without significant loss of activity.


In this work, a new metal–organic framework nanocatalyst (Cu@UIO-66-AST) has been prepared from UiO-66-NH2 through a post-synthesis modification process. The Cu (II)@UIO-66-AST nanocatalyst formation was confirmed from TGA, FT-IR, TEM, XRD, BET, CHN, ICP, SEM, EDS, and elemental analyses. The catalytic efficiency of the synthesized MOF (Cu@UIO-66-AST), as an acid Lewis, was investigated in the four-component reaction of isatin, malononitrile, hydrazine, and dimethyl acetylene dicarboxylate and compared to UiO-66-NH2 (as a basic catalyst) and Cu (OAc)2 (as an acidic heterogeneous catalyst). The obtained results clearly show that Cu@UIO-66-AST has a higher catalytic activity (93%) than UiO-66-NH2 (13%) and Cu (OAc)2 (43%). It could be due to the increase of dispersibility of Cu2+ by the formation of several stable complexes between Cu2+ ions and functional groups of ligand AST (OH, C=N, NH, and C-S) on the surface of the nanocatalyst. Also, the catalyst can be recycled and reused for up to eight subsequent runs without significant loss of activity.

Perspectives on development of optoelectronic materials in artificial intelligence age

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Perspectives on development of optoelectronic materials in artificial intelligence age

This review provides recent progress on the machine learning-assisted design synthesis of optoelectronic materials and beyond for electroluminescent light-emitting diodes applications, including the introduction of the basic process of the machine learning method, strategy of developing appropriate descriptors and the discovered candidate materials for high-performance devices.


Abstract

Optoelectronic devices, such as light-emitting diodes, have been demonstrated as one of the most demanded forthcoming display and lighting technologies because of their low cost, low power consumption, high brightness, and high contrast. The improvement of device performance relies on advances in precisely designing novelty functional materials, including light-emitting materials, hosts, hole/electron transport materials, and yet which is a time-consuming, laborious and resource-intensive task. Recently, machine learning (ML) has shown great prospects to accelerate material discovery and property enhancement. This review will summarize the workflow of ML in optoelectronic materials discovery, including data collection, feature engineering, model selection, model evaluation and model application. We highlight multiple recent applications of machine-learned potentials in various optoelectronic functional materials, ranging from semiconductor quantum dots (QDs) or perovskite QDs, organic molecules to carbon-based nanomaterials. We furthermore discuss the current challenges to fully realize the potential of ML-assisted materials design for optoelectronics applications. It is anticipated that this review will provide critical insights to inspire new exciting discoveries on ML-guided of high-performance optoelectronic devices with a combined effort from different disciplines.

Improving the anticancer activity of fluorinated glucosamine and galactosamine analogs by attachment of a ferrocene or ruthenium tetrazene motif

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Improving the anticancer activity of fluorinated glucosamine and galactosamine analogs by attachment of a ferrocene or ruthenium tetrazene motif

Attachment of ruthenium tetrazene or ferrocenyl-triazole substituents at the 2-position of cytotoxic fluorinated glucosamine hemiacetals increased the sugar cytotoxicity by one order of magnitude via induction of apoptosis. The presence of a hydroxyl or β-acetate at the anomeric position is essential for cytotoxicity.


Acylated N-acetyl hexosamine hemiacetals are known for their cytotoxicity. We have previously reported that cytotoxicity can be increased by replacing one or more acyloxy groups with fluorine. Herein, we present the synthesis of 4,6-difluorinated d-gluco- and 4-fluorinated d-galacto-configured hexosamine-derived glycoconjugates with organoruthenium or ferrocene complexes and their in vitro cytotoxicity against three cancer cell lines (A2780, SK-OV-3, and MDA-MB-231) and one noncancerous cell line (HEK-293). The attachment of the organometallic moiety at the 2-position significantly enhanced the cytotoxicity, especially against triple-negative MDA-MB-231 and the cisplatin resistant SK-OV-3 cancer cells. We observed a clear significance of an unprotected and acetyl protected anomeric hydroxyl for the cytotoxicity. Glycoconjugates with a non-hydrolysable organic or organometallic group at the anomeric position were generally nontoxic. A more detailed analysis revealed that, in particular, complexes with the ruthenium tetrazene complex induced apoptosis in both SK-OV-3 and MDA-MB-231 cells, as demonstrated by western blot analysis and Annexin V-FITC/PI staining. The structures of the two most cytotoxic organoruthenium and ferrocene glycoconjugates were confirmed by X-ray diffraction analysis.

Recent Advances in Selenium‐Containing Non‐fullerene Acceptors for High‐Performance Organic Solar Cells

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Recent Advances in Selenium-Containing Non-fullerene Acceptors for High-Performance Organic Solar Cells

This review summarized the recent advances in Selenium-containing non-fullerene acceptors to give a deep insight into the relationship between molecular structure and photovoltaic performance.


Abstract

The diversity in molecular structures and solution processability of non-fullerene acceptors (NFAs), particularly those containing selenium (Se), plays a pivotal role in advancing organic solar cells (OSCs). Among various molecular design strategies, the introduction of selenium atoms, characterized by their large covalent radius, loose electron cloud, and strong polarization properties, can enhance intermolecular Se-Se interactions and improve the electron-donating capability of π-cores. This approach is considered a significant avenue for optimizing the photovoltaic performance of active layer materials. In this review, we provide a comprehensive summary of recent advancements in selenium-containing acceptor molecules. These include ITIC-based fused ring NFAs, Y6-based fused ring NFAs, Y6-based polymer acceptors, non-fused ring electron acceptors and their application in tandem and ternary OSCs. Additionally, we analyze the future prospects and development of selenium-containing NFAs with the goal of achieving OSC efficiencies exceeding 20 %.

Polycyclic Heteroaromatic π‐Linkers Provide Dithienylethene Switches with Favorable Thermal and Photochemical Properties for Solar‐Energy Storage

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Polycyclic Heteroaromatic π-Linkers Provide Dithienylethene Switches with Favorable Thermal and Photochemical Properties for Solar-Energy Storage

Through the incorporation of a polycyclic heteroaromatic π-linker between their thiophene units, dithienylethene switches are shown computationally to exhibit a photocyclization reaction well exploitable for solar-energy storage, while also occupying a sweet spot for such applications where contrasting requirements on energy-storage densities and thermal cycloreversion barriers can be met.


Abstract

Dithienylethene photoswitches with an aromatic π-linker as the bridge between the two thiophene units are attractive starting materials for developing molecular solar thermal energy (MOST) storage systems, partly because the aromaticity of their ring-open forms is a favorable feature with regard to the energy-storage densities of their ring-closed forms produced by photoinduced electrocyclization (photocyclization) reactions. At the same time, this typically leads to small barriers for their thermal cycloreversion reactions, which are not desirable in this context. Here, we use computational methods to show that this problem can be circumvented with polycyclic heteroaromatic π-linkers. Specifically, through the tuning of the aromatic character of the individual rings of such a π-linker (like indole or isoindole), it is shown to be possible to strike a delicate balance between the seemingly contrasting requirements of simultaneously achieving both a high energy-storage density and a large cycloreversion barrier. Furthermore, this design is also found to provide for a quick and efficient photocyclization reaction, owing to the onset of excited-state antiaromaticity in the π-linker upon light absorption of the ring-open form. Altogether, dithienylethenes with polycyclic heteroaromatic π-linkers appear to have both thermal and photochemical properties suitable for further development into future MOST systems.

Ligand Functionalization of Metal‐Organic Frameworks for Photocatalytic H2O2 Production

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Ligand Functionalization of Metal-Organic Frameworks for Photocatalytic H2O2 Production

Ligand functionalization of MOFs for photocatalytic H2O2 production was systematically discussed. The strategies of ligand functionalization include grafting of functional groups and multiple ligand decoration, which can realize efficient H2O2 production by photocatalysis.


Abstract

H2O2 production by photocatalysis has received considerable attention, while using MOF-based materials as photocatalysts is still less explored. Ligand functionalization of MOFs is a decoration way at the molecular level, which provides the basis for the further modification of MOFs. In this concept, ligand functionalization of MOFs for photocatalytic H2O2 production has been systematically and extensively discussed. The strategies of ligand functionalization include grafting of functional groups (e. g. amino, methoxyl, boron and alkyl) and multiple ligand decoration. Correspondingly, some specific effects are achieved, e. g. improved charge carrier separation, enhanced O2 adsorption and hydrophobicity, which can realize efficient H2O2 production by photocatalysis. Meanwhile, reaction conditions and activities of photocatalytic H2O2 production have also been explicitly introduced in these studies. At last, the future perspectives are proposed. This concept sheds fresh light on the great potential of ligand functionalization of MOFs for photocatalytic H2O2 production.

Cobalt‐Catalyzed Hydrosilylation across Carbon‐Carbon, Carbon‐Oxygen, and Carbon‐Nitrogen Multiple Bonds – A Comprehensive Review

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Cobalt-Catalyzed Hydrosilylation across Carbon-Carbon, Carbon-Oxygen, and Carbon-Nitrogen Multiple Bonds – A Comprehensive Review

The discerning transformation of unsaturated compounds has arisen as an imperative approach in chemical synthesis, facilitating the creation of functional organic molecules. For several decades, there has been a great deal of research and development focused on the catalytic incorporation of silanes into multiple bonds. The organosilicon derivatives that are obtained exhibit mild toxicity, convenient handling, and notable stability, thereby presenting a diverse array of potential applications. The investigation of Earth-abundant alternatives has become a significant area of research focus due to the expensive nature, limited selectivity, and numerous side reactions associated with precious metal catalysts. The exploration of ligand skeleton construction, selectivity, and mechanism research reveals the superior potential of cobalt catalysts compared to iron and nickel catalysts.


Abstract

The selective conversion of unsaturated compounds has emerged as a crucial method in chemical synthesis, enabling the synthesis of functional organic molecules. In recent decades, transition metal-catalyzed hydrosilylation has emerged as a highly successful exemplar of industrialization within the realm of organic chemistry for the production of organosilanes, which have a pivotal role in organic chemistry and materials science. Precious metal complexes are typically employed as catalysts in most industrial hydrosilylation processes. The exploration of Earth-abundant alternatives has emerged as a focal point of considerable research attention due to the high cost, poor selectivity, and many side reactions reported for precious metal catalysts. Ligand skeleton construction, selectivity, and mechanism research are areas where cobalt catalysts have more potential than iron and nickel. This review discusses the recent advances in cobalt-catalyzed hydrosilylation across carbon-carbon, carbon-oxygen, and carbon-nitrogen multiple bonds from 2019 to 2023.