Biophotonics as a highly interdisciplinary paradigm, which studies biological processes activated by light at the molecular, cellular or tissue level, is increasingly important in modern medicine for diagnosis and therapy. Originally designed for the use in electronic and optoelectronic devices, conjugated polymers (CPs) have emerged as one of the most appropriate agents for biophotonics.

For a better interaction with biological entities, attaching hydrophilic side chains to the conjugated backbone, resulting in a grafted topology with enhanced properties in terms of physiological stability and optical properties, can be a better alternative to CPs nanoparticles encapsulation in amphiphilic biocompatible matrix by nanoprecipitation.

Following this strategy, the present communication reports on synthesis and basic characterization of amphiphilic grafted poly(p-phenylene vinylene)s (g-PPVs), having hydrophilic side chains differing in length, chemical nature and attaching way.

g-PPVs were synthesized by the Suzuki-Heck cascade polycondensation of macromonomers derived from PEG or poly(2-alkyl-oxazolines) (POXA). Spectral methods (¹H-NMR, IR) were applied for polymers’ structural characterization, whereas DLS and AFM microscopy were complementary used to characterize the size and shape of the micellar nanoparticles formed by spontaneous self-assembling in aqueous media.

The photophysical properties of the formed micelles were followed by UV-vis and fluorescence spectroscopy and the results were discussed in relation with their size, the nature and the attaching way of the side chains. Interestingly, while for the PEG side chains the emission maximum appeared in the yellow-green region, for the both types of POXA a blue shift was noticed besides a clusteroluminescence phenomenon.

Ionic Liquids (ILs) are composed of ions, usually an organic cation with an organic or inorganic anion, with melting point below 100ºC. These compounds exhibit important and characteristic properties such as high ionic conductivity, good thermal and electrochemical stability and low toxicity and flammability. Subsequently, ILs have generated interest during the last decades to be used in different applications as electrochemical and thermal energy storage, catalysis, green solvents and drug delivery among others applications.

ILs have been studied as promising substitutes for conventional electrolytes for electrochemical applications, both as bulk liquids or confined in a polymer matrix, commonly known as ionogels, which have the advantage of no leaking, enhancing safety and manipulation during device assembly.

For this work, ionogel of the IL 1-Ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ([C₂C₁Im][TFSI]) has been synthesised by polymerization of Tetramethyl orthosilicate (TMOS) and Dimethyldimethoxysilane (DMDMS). Thermal and electrochemical responses of this ionogel were characterised and compared with bulk IL by using differential scanning calorimetry (DSC), thermogravimetry (TGA) and broad band dielectric spectroscopy (BBDS), respectively.

The confinement of this IL reduces the crystallinity with regard to bulk IL, widening the temperature range of operation as well as lowering the ionic conductivity although this property shows good enough values for the required application.

Peptic ulcer disease, affecting up to 20% of the global population, poses a significant health challenge with limited treatment options due to side effects and inefficiency of existing drugs. Helicobacter pylori is a common gastric pathogen associated with multiple clinical syndromes, including cancer. Eradication rates of H. pylori remain suboptimal despite the progress made in the past few decades in improving treatment strategies. The low eradication rates are mainly driven by antibiotic resistance of H. pylori. Non-invasive molecular testing to identify patients with antibiotic-resistant H. pylori represents a promising therapeutic avenue, however, this technology currently remains limited by availability, costs, and lack of robust validation. This study explores the potential of penicillin-binding proteins (PBPs) as targets for peptic ulcer treatment. PBPs, critical for bacterial cell wall integrity, are inhibited by beta-lactam antibiotics, leading to bacterial vulnerability. Flavonoids, prominent in plants, exhibit antimicrobial and gastroprotective properties against peptic ulcers. Docking analysis of 35 phytochemicals from the Artocarpus plant against PBP (PDB code: 1QMF) revealed Artocarpin as a promising candidate (docking score: -148.24 Kcal/mol). Artocarpin exhibited interactions with key amino acids and demonstrated favorable in-silico pharmacokinetics, including high absorption and good drug-likeness. Additionally, Engeletin 5 and Rutin showed significant docking scores (−134.89 and −148.07 kcal/mol, respectively). Artocarpin, identified as a potential H. pylori inhibitor, presents a promising avenue for peptic ulcer treatment, warranting further exploration of its therapeutic application. This study contributes valuable insights into the molecular interactions of phytochemicals with PBPs, paving the way for novel and effective approaches in peptic ulcer therapy.

Leishmaniasis is a neglected disease with an estimated 1 million new cases per year worldwide. Safer and more accessible treatments for this disease remain a priority in endemic countries given the severity of the adverse effects of current therapies, which include cardiotoxicity, hepatotoxicity, hypokalemia, nephrotoxicity, and shivering.¹ In this study, we focus on a drug repositioning strategy through molecular docking, the New Molecular Entities (NMEs) approved by the FDA from 2019 to date were used, which are active moieties that FDA had not previously approved, either as a single ingredient drug or as part of a combination product.² A crystal of sterol 14-alpha demethylase from Leishmania infantum (PDB: 3L4D) was used as a therapeutic target.³ This enzyme catalyzes the removal of the 14α-methyl group from sterol precursors, an essential reaction for membrane biogenesis and an excellent target for antileishmanial chemotherapy for a causative agent of visceral leishmaniasis.³ 16 of the 125 NMEs approved by the FDA demonstrated to have greater affinity than the co-crystallized inhibitor (fluconazole) of the target in a molecular docking performed with FRED software and to interact with the same residues as the co-crystallized inhibitor.^4,5 This method is a compelling option for identifying new uses for existing drugs, and a quick option to find safer treatments for leishmaniasis.

Phycocyanobilin was computationally investigated by means of DFT calculations in combination with implicit solvation starting from X-ray data. Different conformations and degrees of protonation were considered, and the acidity constants were estimated. The computed data suggest a syn-syn-syn conformation for the free molecule, with the two carboxylic groups deprotonated under physiological conditions and weak acidic behaviour of one of the terminal pyrrolone heterocycles. The absorption transitions in the visible range were studied by means of TD-DFT calculations, focusing on the molecular orbitals involved. The frontier orbitals have a dominant role in the lowest energy absorption.

The computational outcomes provided in this communication support the comprehension of the acid-base behaviour of PCB, which influences the absorption features of the molecule. Another factor that affects the absorption maximum in the red range is the conformation assumed by the tetrapyrrolic fragment, that resulted noticeably different on comparing the free molecule and PCB-containing proteins. All these parameters should be considered when PCB is embedded in a matrix and applied as bio-based pigment. Moreover, the use of PCB as luminescent sensor for heavy metal ions can be rationalized on considering the low energy values computed for the triplet excited states, which favour non-radiative decay routes.

POM (Petra/Osiris/Molinspiration) analysis and related in silico tools are well-established methods used to evaluate the potential of molecules to become drug candidates by predicting their biological activity, calculating various physicochemical properties, ADME parameters or toxicity. Khellin is well-known component of Ammi visnaga (khella) plant used for centuries in the folk medicine for treatment renal colic. Modern medicine has found importance of khellin in the treatment of psoriasis, angina pectoris or vitiligo. However the oral use of khellin is limited by its potential adverse effects, such as dizziness, constipation or headache. Many natural or synthetic furopyrrole derivatives have been extensively studied and reported to possess numerous biological effects, including anticancer, anti-inflammatory or antimicrobial. The present in silico study is aimed at revealing the most promising drug candidates based on favorable pharmacokinetic parameters and toxicological characteristics. A modified POM analysis of sixteen furochromenes was performed using Molinspiration, Osiris and SwissADME softwares. Studied structures were selected due to the modifications of the khellin skeleton. Substitution on the furan or pyran ring, modification of one or both methoxy groups or hydrogenation of one or both heterocyclic rings were included. The results of this preliminary in silico investigations suggest all furochromenes have good oral bioavailability and high level of gastrointestinal absorption. The bioactivity score prediction shows their ability to act predominantly as ion chanel modulators or enzyme inhibitors. All compounds exhibit low risk of being irritants, nine of them exhibit low risk of being mutagenic, tumorogenic or to have reproductive effects.

The Prostate cancer is the second leading cancer-related mortality rate after lung cancer all over worldwide. At least 299,010 expected cases in men and mortality near about 35,250 were reported in USA, 2024. In India, there is also a major problem at this time. The prostate cancer is overexpression of the Prostate Specific Membrane Antigen (PSMA) is the primary reason for developing prostate cancer progression. This is also responsible for developing lymph node metastasis, soft-tissue metastasis and bone metastasis. The Glu-Ureido is the main base template for developing several radionuclide-based theranostics agents. These scaffolds show excellent binding affinity with the PSMA receptor, resulting in the most explored as theranostics. The computer-based simulation via quantum chemistry calculation to study their chemical and electronic properties was the aim of this study. The optimization of the structure of this chemical scaffold using the B3LYP 6311-G (++, d, p) basis set was performed to investigate the maximal quantity of electronic charge transfer (N_max), chemical hardness (η), electrostatic potential, chemical potential (µ) and electrophilicity (ω). The Natural Bond Orbital (NBO) analysis, showed that the molecule's chemically active regions having p-electron-electron delocalisation contribute to its stability. This study shows that the role of carboxylic group and the urea linker of Glu-Ureido in their binding property with the receptor of PSMA.

The FDA approved rufinamide, chemically 1-(2,6-difluorobenzyl)-1H-1,2,3-triazole-4-carboxamide, is a triazole-based scaffold, as an anticonvulsant drug in 2008; that is mainly used to treat seizures associated with Lennox-Gastaut Syndrome (LGS). The exact mechanism of rufinamide is unknown but some literature reported that the rufinamide works by regulating the brain's sodium channel activity, which aids in maintaining the stability of neuronal membranes and averting the overabundance of electrical activity. In the view of computational chemistry, the amide group and triazole ring are the specific parts of this skeleton and play an important role in action with the receptor. This study explored the chemical structural and electronic features of rufinamide with the help of computerized simulations of quantum chemistry methodology. The quantum calculation was started by an optimizing structure through B3LYP 6311-G (++, d, p) basis set, explored along with investigating the maximal quantity of electronic charge transfer (N_max), chemical hardness (η), electrostatic potential, chemical potential (µ), and electrophilicity (ω). The Natural Bond Orbital (NBO) analysis-based observation shows that the molecule's chemically active regions have hyperconjugated electron interactions within the molecule which contribute to its stability. This study explor the role of the amide group and difluoro substituted phenyl group in chemical structure and binding property with the receptor of Ca ²⁺ - and voltage-activated K ⁺ channel.

Alzheimer's disease (AD) is a progressive neurodegenerative disorder characterized by cognitive decline and memory impairment. Early and accurate detection of AD is crucial for timely intervention and effective treatment. Biomarkers such as amyloid-beta and tau proteins, genetic markers like the APOE genotype, and neuroimaging findings are essential for AD diagnosis and prognosis, but their complex interactions require advanced analytical tools. AI has emerged as a transformative tool in healthcare, offering advanced computational techniques to analyze complex biomarker data with enhanced precision. This review paper explores the advancements in diagnosing Alzheimer's disease (AD) using artificial intelligence (AI) techniques. In the paper, we discuss the importance of diagnosing AD accurately and the potential benefits of using AI techniques for the early and accurate detection of AD. We emphasize the significance of AI in optimizing biomarker analysis for AD detection, discussing the challenges in their implementation and future implications. AI technologies can transform AD detection by significantly improving diagnostic imaging techniques, identifying key biomarkers, and standardizing the analysis of complex neuroimaging data. In the paper, we also highlight the critical role of AI in addressing challenges associated with integrating new technologies into clinical practice and providing effective solutions for consistent and reliable AD detection techniques.

Researchers have linked Chlamydia pneumoniae (C. pneumoniae), a type of bacteria that cannot survive outside of cells and is resistant to gram staining, to many autoimmune diseases. People hypothesized that C. pneumoniae had a harmful function due to its tendency to inhabit human endothelium and epithelial tissue. This study implemented multiple bioinformatics tools and databases to understand the possible function of the CT670 hypothetical protein of C. pneumoniae. The physicochemical parameters showed the protein's half-life in different media. These parameters also displayed the protein's theoretical isoelectric point, aliphatic index, GRAVY value, extinction coefficient, instability index, as well as the amino acids and atoms that comprise it. Amino acid composition measured the percentage of amino acids present in the selected protein, with glutamate demonstrated as the greatest proportion. Moreover, hydrogen was the most abundant ratio in terms of the atomic composition of the protein, followed by carbon, oxygen, nitrogen, and sulfur. The PPI networks reveal its potential primary and secondary interactions with other proteins. We modeled and assessed the secondary and tertiary structures to understand the nature of the selected protein. Computational functional analysis predicted that the protein would be a chaperone effector. By designing and developing drugs and vaccines, we can use this protein as a target for further analysis to combat diseases caused by C. pneumoniae.