Correction and removal of expression of concern: Enhancement of anti-leukemic potential of 2-hydroxyphenyl-azo-2'-naphthol (HPAN) on MOLT-4 cells through conjugation with Cu(ii).

[This corrects the article DOI: 10.1039/C3RA44765K.].

Deepfake detection using deep feature stacking and meta-learning.

Deepfake is a type of face manipulation technique using deep learning that allows for the replacement of faces in videos in a very realistic way. While this technology has many practical uses, if used maliciously, it can have a significant number of bad impacts on society, such as spreading fake news or cyberbullying. Therefore, the ability to detect deepfake has become a pressing need.

Group 8 Organometallic Photochromic Compounds: Strategies and Applications.

Stimuli-responsive photochromic units have emerged as one of the key components in the development of multi-responsive switches, optoelectronics, biomedical sciences and many more. The photoswitchability of such compounds depends greatly on the molecular structure, where association of metallic species is found to produce fascinating results. This review is a comprehensive report of all such photoswitchable metal-bounded molecules with group 8 metals within a span of last six years (2018-2024).

Exploring the key structural attributes and chemico-biological interactions of pyridinone-based SARS-CoV-2 3CL inhibitors through validated structure-based drug design strategies.

The global outbreak of COVID-19 infection is the first pandemic the world has experienced in this 21 century. The novel coronavirus 2019 (nCoV-19) also called the SARS-CoV-2 is the reason behind the severe acute respiratory syndrome (SARS) that led to this worldwide crisis. In this current post-pandemic situation, despite having effective vaccines, the paucity of orally administrable drug molecules for such infections is a major drawback in this current scenario.

Development of hybrid models by the integration of the read-across hypothesis with the QSAR framework for the assessment of developmental and reproductive toxicity (DART) tested according to OECD TG 414.

The governing laws mandate animal testing guidelines (TG) to assess the developmental and reproductive toxicity (DART) potential of new and current chemical compounds for the categorization, hazard identification, and labeling. modeling has evolved as a promising, economical, and animal-friendly technique for assessing a chemical's potential for DART testing. The complexity of the endpoint has presented a problem for Quantitative Structure-Activity Relationship (QSAR) model developers as various facets of the chemical have to be appropriately analyzed to predict the DART.

Total alpha radioactivity in fertilizers used in the Indian state of West Bengal using CR-39 SSNTDs: Presentation of a comparative view for different types of fertilizers.

Use of fertilizers in agriculture soils is a worldwide practice to increase the yield of agricultural products. Fertilizers may contain radioactive elements may be present along with plant's nutrients in fertilizers. Migrated radioactive elements from the fertilized soils can find their entry into the environment and human body through several ways, which may lead to induce a potential radiological risk to human health.

The development of classification-based machine-learning models for the toxicity assessment of chemicals associated with plastic packaging.

Assessing chemical toxicity in materials like plastic packaging is critical to safeguarding public health. This study presents the development of classification-based machine learning models to predict the toxicity of chemicals associated with plastic packaging. Using an extensive dataset of chemical structures, we trained multiple machine learning models-Random Forest, Support Vector Machine, Linear Discriminant Analysis, and Logistic Regression-targeting endpoints such as Neurotoxicity, Hepatotoxicity, Dermatotoxicity, Carcinogenicity, Reproductive Toxicity, Skin Sensitization, and Toxic Pneumonitis.

A bibliometric analysis of the Cheminformatics/QSAR literature (2000-2023) for predictive modeling in data science using the SCOPUS database.

A bibliometric analysis of the Cheminformatics/QSAR articles published in the present century (2000-2023) is presented based on a SCOPUS search made in October 2024 using a given set of search criteria. The obtained results of 52,415 documents against the specific query are analyzed based on the number of documents per year, contributions of different countries and Institutes in Cheminformatics/QSAR publications, the contributions of researchers based on the number of documents, appearance in the top-cited articles, h-index, composite c-score (ns), and the newly introduced q-score. Finally, a list of the top 50 Cheminformatics/QSAR researchers is presented.

Silver nano-colloid particles embedded on Langmuir-Blodgett film matrix of stearic acid serving as a SERS active sensor for detecting the herbicide 'Paraquat'.

The herbicide Paraquat, widely used for efficient weed control, poses significant health risks to humans viz., severe toxicity to vital organs and induction of neurodegenerative disorder like Parkinson's disease, underscoring the urgent need for developing sensitive detection methods for the herbicide. This study aims at fabricating a novel SERS-active substrate SA-LB/Ag (silver nano-colloids adsorbed on Langmuir-Blodgett film of stearic acid), as a SERS based sensor having high sensitivity, uniformity, and reproducibility to detect ultra-trace amounts of paraquat.

Digital Twin for EEG seizure prediction using time reassigned Multisynchrosqueezing transform-based CNN-BiLSTM-Attention mechanism model.

The prediction of epileptic seizures is a classical research problem, representing one of the most challenging tasks in the analysis of brain disorders. There is active research into digital twins (DT) for various healthcare applications, as they can transform research into customized and personalized healthcare. The widespread adoption of DT technology relies on ample patient data to ensure precise monitoring and decision-making, leveraging Machine Learning (ML) and Deep Learning (DL) algorithms.

Complexity measure of extreme events.

Complexity is an important metric for appropriate characterization of different classes of irregular signals, observed in the laboratory or in nature. The literature is already rich in the description of such measures using a variety of entropy and disequilibrium measures, separately or in combination. Chaotic signal was given prime importance in such studies while no such measure was proposed so far, how complex were the extreme events when compared to non-extreme chaos.

Design of Near-Infrared Emissive Molecular Switches Based on Stilbene-Appended Cyclometalated Bimetallic Ru(II)-Terpyridine Complexes.

In the present study, we have synthesized and thoroughly characterized two Ru(II) dimers with compositions [(ttpy)Ru(tpvpt')Ru(ttpy)](ClO) and [(ttpy)Ru(t'pvpvpt')Ru(ttpy)](ClO) incorporating phenylene-vinylene-substituted terpyridine bridging ligands capable of coordinating in both an NNN- and cyclometalated NNC-fashion. The complexes display strong absorption across the entire UV-vis spectral domain and exhibit luminescence in the NIR region (820-850 nm). The N atoms in the outer coordination sphere were employed for alteration of the photoredox behaviors of the complexes via acid-base equilibria.

Prospects of nano-theranostic approaches against breast and cervical cancer.

The bottleneck on therapeutics and diagnostics is removed by an alternate approach known as theranostics which combines both therapeutics and diagnostics within a single platform. Due to this "all in one" nature of theranostics, it is now extensively applied in the medicinal field mainly in cancer treatment over the conventional therapy. Recently, FDA approval of lutetium 177 (177Lu) DOTATATE and 177Lu-PSMA-based radionuclide theranostics are clinically used and very few theranostics specific to breast cancer are in clinical trials.

Dehydrogenative Coupling for Synthesis of Quinazolin-4(3H)-ones via Tandem Reaction using Ruthenium(II)-Phenyl-Azo-Naphthaldoxime: An Experimental and Theoretical Investigation.

The bidentate N, N, donor phenyl-azo-naphthaldoxime NpLH, 1 was used to synthesize the ruthenium(II) complex trans-[Ru(NpL)(CO)Cl(PPh)], 2. It has been characterized by SCXRD, electrochemical and spectral studies. Computational analysis indicates that the low-lying π*-LUMO of the complex has substantial azo-character of coordinated ligand.

Histone deacetylase 8 in focus: Decoding structural prerequisites for innovative epigenetic intervention beyond hydroxamates.

Histone deacetylase 8 (HDAC8) inhibitors play a pivotal role in epigenetic regulation. Numerous HDAC8 inhibitors (HDAC8is), that are non-hydroxamates have been identified to date, and a few of them exhibit antiproliferative activity that is on par with hydroxamates. While many non-hydroxamate-based HDAC8is have demonstrated selectivity, hydroxamate-based HDAC8is, like Vorinostat and TSA, have a tendency of non-specificity among the different HDAC isoforms.

Organic Sunscreens and Their Products of Degradation in Biotic and Abiotic Conditions-In Silico Studies of Drug-Likeness and Human Placental Transport.

A total of 16 organic sunscreens and over 160 products of their degradation in biotic and abiotic conditions were investigated in the context of their safety during pregnancy. Drug-likeness and the ability of the studied compounds to be absorbed from the gastrointestinal tract and cross the human placenta were predicted in silico using the SwissADME software (for drug-likeness and oral absorption) and multiple linear regression and "ARKA" models (for placenta permeability expressed as fetus-to-mother blood concentration in the state of equilibrium), with the latter outperforming the MLR models. It was established that most of the studied compounds can be absorbed from the gastrointestinal tract.

Pharmacophore modeling, 3D-QSAR, and MD simulation-based overture for the discovery of new potential HDAC1 inhibitors.

Histone deacetylases (HDACs) are important epigenetic regulators that modulate the activity of histone and non-histone proteins leading to various cancers. Histone deacetylase 1 (HDAC1) is a member of class 1 HDAC family related to different cancers. However, the nonselective profile of existing HDAC1 inhibitors restricted their clinical utility.

Ni(0)-Catalyzed Efficient, Regioselective Synthesis of Dibenzo[,]oxepines and Dibenzo[,][1,2]oxathiepine 6,6-Dioxides: Mechanistic Study by DFT Calculation and Docking Interactions.

Herein, a nickel-catalyzed divergent reductive-Heck reaction of 1-bromo-2-((2-(aryl/alkyl ethynyl)phenoxy)methyl)benzene and 2-(aryl/alkyl ethynyl)phenyl 2-bromobenzenesulfonate derivatives has been demonstrated through the regulation of reducing agents and solvent systems. This scalable protocol offers regio- and stereoselective access to functionalized dibenzo[,]oxepine and dibenzo[,][1,2]oxathiepine 6,6-dioxide scaffolds in high to excellent yields under a mild set of reaction conditions. This methodology offers a predictable route for the synthesis of medium ring oxygen heterocycles and demonstrates wide substrate scope and outstanding tolerance to various functional groups like hydroxyl and, of course, practical instance via the synthesis of doxepin and nordoxepin molecules.

Cholesterol modulates the interaction of sodium salt with negatively charged phospholipid membrane.

We present a systematic study on how alkali metal salts, like NaCl and NaI, affect negatively charged phospholipid vesicles using a range of experimental methods. Our goal was to find out how chain saturation and cholesterol affect the interaction between the ions and the membrane. An isothermal titration calorimetry study on large unilamellar vesicles made from dimyristoyl phosphatidylcholine (DMPC) revealed that Na shows higher binding affinity to the gel phase at 15 °C compared to the fluid phase at 30 °C.

Cholesterol-driven modulation of membrane-membrane interactions by an antimicrobial peptide, NK-2, in phospholipid vesicles.

Antimicrobial peptides (AMPs) are essential components of the innate immune system, demonstrating their antimicrobial effects primarily through the creation of transmembrane pores that result in membrane disruption. Cholesterol within the membrane can significantly affect the interaction between AMPs and the membrane, as it is known to alter both the permeability and elastic properties of the membrane. In this study, we have investigated the influence of cholesterol on the interaction of the AMP, NK-2 with phospholipid vesicles.

Investigation on possibility of mangrove regeneration: a case study from Indian Sundarbans.

Mangroves serve as biotic fences of estuarine belts consisting of salt-tolerant plants that grow in intertidal zones and can be regenerated naturally as well as artificially. Mangrove regeneration refers to the process of restoring or rebuilding mangrove ecosystems that have been already degraded, damaged, or lost from their native place through the monitoring of geomorphological, taxonomical, pedological, and ecological aspects. The primary objective of this study was based on the remote sensing application through several important health monitoring indices over the minute part of Indian Sundarbans to prove the possibility of mangrove regeneration.

Noncoordinating Anions as Key Modulators of Supramolecular Structures, Optical and Electrical Properties in Nickel(II) Complexes.

This study explores the synthesis, structural characterization, and examination of two nickel(II) complexes, [Ni( )](NO) (complex ) and [Ni( )](ClO) (complex ), using the newly synthesized organic heterocyclic chelating ligand [4-imidazole-2,6-di(pyrazinyl)pyridine]. Through single-crystal X-ray diffraction, we have detailed the crystal structures of these complexes, highlighting their distorted octahedral geometries and diverse supramolecular interactions including π···π stacking, anion···π, and hydrogen bonding. These interactions crucially influence the formation of distinct one- and two-dimensional supramolecular architectures.