Integrating computational and experimental chemical biology revealed variable anticancer activities of phosphodiesterase isoenzyme 5 inhibitors (PDE5i) in lung cancer.

Phosphodiesterase 5 (PDE5), an enzyme responsible for catalyzing the degradation of cyclic guanosine monophosphate (cGMP), has been linked to the development of cancer. PDE5 inhibitors (PDE5i), such as sildenafil (Viagra) and tadalafil (Cialis), work by blocking the action of PDE5 and are used primarily as treatments for erectile dysfunction and arterial hypertension. Some studies suggested a potential link between PDE5i and increased cancer risk, while other studies showed preferable antitumor effects.

Design and synthesis of chromene-1,2,3-triazole benzene sulfonamide hybrids as potent carbonic anhydrase-IX inhibitors against prostate cancer.

Considering the promising effects of molecular hybridization on drug discovery in recent years and the ongoing endeavors to develop bioactive scaffolds tethering the 1,2,3-triazole core, the present study sought to investigate whether the 1,2,3-triazole-linked chromene and benzene sulfonamide nucleus could exhibit activity against the human breast cancer cell line MCF-7 and prostate cancer cell line PC-3. To this end, three focused bioactive series of mono- and -bis-1,2,3-triazoles were effectively synthesized copper-assisted cycloaddition of mono- and/or di-alkyne chromenone derivatives 2a and b and 9 with several sulfa drug azides 4a-d and 6. The resulting molecular derivatives were tested for cytotoxicity against prostate and breast cancer cells.

Bioinspired graphene-based metal oxide nanocomposites for photocatalytic and electrochemical performances: an updated review.

Considering the rapidly increasing population, the development of new resources, skills, and devices that can provide safe potable water and clean energy remains one of the vital research topics for the scientific community. Owing to this, scientific community discovered such material for tackle this issue of environment benign, the new materials with graphene functionalized derivatives show significant advantages for application in multifunctional catalysis and energy storage systems. Herein, we highlight the recent methods reported for the preparation of graphene-based materials by focusing on the following aspects: (i) transformation of graphite/graphite oxide into graphene/graphene oxide exfoliation and reduction; (ii) bioinspired fabrication or modification of graphene with various metal oxides and its applications in photocatalysis and storage systems.

Magnetic iron oxide-based nanozymes: from synthesis to application.

Iron oxide nanozymes (IONzymes) are a class of magnetic nanoparticles that mimic the enzymatic activity of natural enzymes. These particles have received significant attention in recent years due to their unique properties, such as high stability, tunable magnetic responsiveness, and ability to act as biocatalysts for various chemical reactions. In this review, we aim to provide an overview of the production methods of magnetic nanozymes, including chemical, physical, and biological synthesis.

Glucosamine substituted sulfonylureas: IRS-PI3K-PKC-AKT-GLUT4 insulin signalling pathway intriguing agent.

Normally, skeletal muscle accounts for 70-80% of insulin-stimulated glucose uptake in the postprandial hyperglycemia state. Consequently, abnormalities in glucose uptake by skeletal muscle or insulin resistance (IR) are deemed as initial metabolic defects in the pathogenesis of type 2 diabetes mellitus (T2DM). Globally, T2DM is growing in exponential proportion.

Electron-donating arene-substituted pentacenedione derivatives: a study of structural, electronic, and electrochemical properties.

A new series of redox-active tetraryl-substituted pentacenedione derivatives, namely Ar4-PDs, was prepared through Suzuki-Miyaura coupling reactions between a bis(dibromomethane)pentacenedione and various arene boronic acids. Single-crystal X-ray diffraction analysis and density functional theory (DFT) calculations have confirmed that these Ar4-PDs possess highly twisted conformations due to the significant steric encumbrance between the Ar substituents and the anthraquinodimethane moiety. Cyclic voltammetric analysis revealed that the nature of the Ar group critically influences the redox properties of Ar4-PDs.

Synthesis and biological evaluation of novel 2-morpholino-4-anilinoquinoline derivatives as antitumor agents against HepG2 cell line.

Cancer is a life-threatening illness all over the world, and developing anticancer treatments with high efficacy and low side effects remains a challenge. The quinoline ring structure has long been recognized as a flexible nucleus in the design and synthesis of physiologically active chemicals. In this study, five new 2-morpholino-4-anilinoquinoline compounds were synthesized and their biological anticancer potential against the HepG2 cell line was assessed.

Dual stimuli-responsive polymeric nanoparticles combining soluplus and chitosan for enhanced breast cancer targeting.

A dual stimuli-responsive nanocarrier was developed from smart biocompatible chitosan and soluplus graft copolymers. The copolymerization was investigated by differential scanning calorimetry (DSC), thermo-gravimetric analysis (TGA), and Fourier transform infrared (FTIR). The optimized chitosan-soluplus nanoparticles (CS-SP NPs) were further used for the encapsulation of a poorly water-soluble anticancer drug.

Synthesis of microwave-assisted carboxamides in Triton WR-1339-induced hyperlipidemic rats: possible hypolipidemic heterocyclic compounds.

The hypolipidemic effect of furan carboxamide derivatives was investigated using the Triton WR-1339 rat model. Nineteen compounds were synthesized, including furan-2-carboxamides of benzophenones and acetophenones (a(1-4)), anilines and amine derivatives (a(5-9)), picolinic-2-carboxamide derivatives of benzophenones and acetophenone (a(10-12)) and furan-2-carboxylate esters of benzophenones and acetophenones, substituted phenols and alcohols (b(1-7)). All the necessary steps were taken to synthesize, purify, and characterize these compounds.

Molecular docking, molecular dynamics simulations and screening reveal cefixime and ceftriaxone as GSK3β covalent inhibitors.

GSK3β is a serine/threonine kinase that has been suggested as a putative drug target for several diseases. Recent studies have reported the beneficial effects of cephalosporin antibiotics in cancer and Alzheimer's disease, implying potential inhibition of GSK3β. To investigate this mechanism, four cephalosporins, namely, cefixime, ceftriaxone, cephalexin and cefadroxil were docked into the GSK3β binding pocket.

Discovery of new STAT3 inhibitors as anticancer agents using ligand-receptor contact fingerprints and docking-augmented machine learning.

STAT3 belongs to a family of seven vital transcription factors. High levels of STAT3 are detected in several types of cancer. Hence, STAT3 inhibition is considered a promising therapeutic anti-cancer strategy.

Recent developments in polypyrrole/manganese oxide-based nanocomposites for thin film electrodes in supercapacitors: a minireview.

This review article highlights the recent developments in the synthesis and electrochemical performance of polypyrrole/manganese oxide thin-film electrodes synthesized by various chemical methods for supercapacitor applications. In the class of conducting polymers for electrode applications, polypyrrole (Ppy) is considered an important polymer due to its low cost and abundance. Ppy's polymeric composition and structural properties, however, pose stability concerns and have a drawback of a short life cycle over long-term charge-discharge processes, limiting its potential for industrial and commercial utilization.

Quercetin-gold nanorods incorporated into nanofibers: development, optimization and cytotoxicity.

Herein, a polymeric nanofiber scaffold loaded with Quercetin (Quer)-gold nanorods (GNR) was developed and characterized. Several parameters related to loading Quer into GNR, incorporating the GNR-Quer into polymeric solutions, and fabricating the nanofibers by electrospinning were optimized. GNR-Quer loaded into a polymeric mixture of poly(lactic--glycolic acid) (PLGA) (21%) and poloxamer 407 (23%) has produced intact GNR-Quer-nanofibers with enhanced physical and mechanical properties.

Aptamer-functionalized pH-sensitive liposomes for a selective delivery of echinomycin into cancer cells.

Echinomycin (quinomycin A) is a peptide antibiotic from the quinoxaline family, which has a DNA bifunctional intercalating activity and an inhibitor of hypoxia-inducible factor (HIF1α). Echinomycin was discovered in 1957 as a potent antitumor agent; however, it was not successful in clinical use due to its low water solubility and short half-life. To revitalize this potent drug, it is important to increase its aqueous solubility and bioavailability.

Preparation, characterization, and biological activity study of thymoquinone-cucurbit[7]uril inclusion complex.

In this study, the formation of a host-guest inclusion complex between cucurbit[7]uril (CB[7]) and thymoquinone (TQ) was investigated in aqueous solution. The formation of a stable inclusion complex, CB[7]-TQ, was confirmed by using different techniques, such as H NMR and UV-visible spectroscopy. The aqueous solubility of TQ was clearly enhanced upon the addition of CB[7], which provided an initial indication for supramolecular complexation.

Discovery of new Cdc2-like kinase 4 (CLK4) inhibitors pharmacophore exploration combined with flexible docking-based ligand/receptor contact fingerprints and machine learning.

Cdc2-like kinase 4 (CLK4) inhibitors are of potential therapeutic value in many diseases particularly cancer. In this study, we combined extensive ligand-based pharmacophore exploration, ligand-receptor contact fingerprints generated by flexible docking, physicochemical descriptors and machine learning-quantitative structure-activity relationship (ML-QSAR) analysis to investigate the pharmacophoric/binding requirements for potent CLK4 antagonists. Several ML methods were attempted to tie these properties with anti-CLK4 bioactivities including multiple linear regression (MLR), random forests (RF), extreme gradient boosting (XGBoost), probabilistic neural network (PNN), and support vector regression (SVR).

Catalytic behaviour of the Cu(i)/L/TEMPO system for aerobic oxidation of alcohols - a kinetic and predictive model.

Here, we disclose a new copper(i)-Schiff base complex series for selective oxidation of primary alcohols to aldehydes under benign conditions. The catalytic protocol involves 2,2,6,6-tetramethylpiperidine--oxyl (TEMPO), -methylimidazole (NMI), ambient air, acetonitrile, and room temperature. This system provides a straightforward and rapid pathway to a series of Schiff bases, particularly, the copper(i) complexes bearing the substituted (furan-2-yl)imine bases -(4-fluorophenyl)-1-(furan-2-yl)methanimine (L2) and -(2-fluoro-4-nitrophenyl)-1-(furan-2-yl)methanimine (L4) have shown excellent yields.

Cinnamaldehyde-cucurbituril complex: investigation of loading efficiency and its role in enhancing cinnamaldehyde anti-tumor activity.

This study aimed to clarify the physico-chemical properties of cucurbit[7]uril (CB[7]) and cinnamaldehyde (Cinn) inclusion complexes (CB[7]-Cinn) and their resulting antitumor activity. CB[7]-Cinn inclusion complexes were prepared by a simple experimental approach and fully characterized for their stoichiometry, formation constant, particle size and morphology. Quantum chemical calculations were performed to elucidate the stable molecular structures of the inclusion complexes and their precursors and to investigate the probable stoichiometry and direction of interaction using three different DFT functionals at the 6-31G(d,p) basis set.

The Role of Internet of Things to Control the Outbreak of COVID-19 Pandemic.

Currently, COVID-19 pandemic is the major cause of disease burden globally. So, there is a need for an urgent solution to fight against this pandemic. Internet of Things (IoT) has the ability of data transmission without human interaction.

Grafting of anti-nucleolin aptamer into preformed and remotely loaded liposomes through aptamer-cholesterol post-insertion.

A new combination strategy of an active loading and active targeting approach was applied in this work. The liposomes actively loaded with Curcumin (CRM) (Lip) were decorated with cholesterol tagged-anti-nucleolin AS1411 aptamer (NCL) a new post-insertion approach, utilizing the cholesterol as a wedge to incorporate aptamer into the surface of the liposome bilayer. A successful NCL post-insertion was verified by agarose gel electrophoresis and dynamic light scattering (DLS).

Fluconazole conjugated-gold nanorods as an antifungal nanomedicine with low cytotoxicity against human dermal fibroblasts.

Herein, a nanotechnology-based approach was adopted to develop a facile and effective nanoplatform for the treatment of superficial fungal infections. Gold nanorods (GNR) functionalized with thiolated poly ethylene glycol (PEG-SH) or thiolated PEGylated cholesterol (Chol-PEG-SH) moieties were conjugated with Fluconazole and loaded into poloxamer 407 hydrogel. The obtained nanocomplexes; PEG-Fluc-GNR and Chol-Fluc-GNR were characterized by optical spectroscopy, hydrodynamic size and effective surface charge.

Sulfamic acid promoted one-pot multicomponent reaction: a facile synthesis of 4-oxo-tetrahydroindoles under ball milling conditions.

We report an efficient and facile one-pot synthesis of 4-oxo-tetrahydroindoles using sulfamic acid under ball milling conditions. The present protocol for preparation of biologically important 4-oxo-tetrahydroindoles offers several advantages such as mild reaction conditions, improved selectivity and higher isolated yields. Moreover, solvent-free reaction conditions and the use of ball milling make the present protocol environmentally friendly in nature.

Remote loading of curcumin-in-modified β-cyclodextrins into liposomes using a transmembrane pH gradient.

Curcumin (CRM) is a natural polyphenol with antioxidative, anti-inflammatory, and anticancer therapeutic properties. However, CRM therapeutic potential is limited by low water solubility and bioavailability. Intraliposomal remote loading describes the retention of drugs in liposome cores in response to transmembrane pH gradient.

Mesoporous PbO nanoparticle-catalyzed synthesis of arylbenzodioxy xanthenedione scaffolds under solvent-free conditions in a ball mill.

A protocol for the efficient synthesis of arylbenzodioxy xanthenedione scaffolds was developed a one-pot multi-component reaction of aromatic aldehydes, 2-hydroxy-1,4-naphthoquinone, and 3,4-methylenedioxy phenol using mesoporous PbO nanoparticles (NPs) as a catalyst under ball milling conditions. The synthesis protocol offers outstanding advantages, including short reaction time (60 min), excellent yields of the products (92-97%), solvent-free conditions, use of mild and reusable PbO NPs as a catalyst, simple purification of the products by recrystallization, and finally, the use of a green process of dry ball milling.

Cholesterol-coated gold nanorods as an efficient nano-carrier for chemotherapeutic delivery and potential treatment of breast cancer: studies using the MCF-7 cell line.

Gold nanorods (GNRs) have a recognized role in treatment of cancers as efficient nanocarriers for chemotherapeutic drug delivery. In this study, GNRs modified with cholesterol-PEG were employed as a nanocarrier for a hydrophobic compound having a promising phosphatidylinositol 3-kinase (PI3Kα) inhibitory activity. The acquired nanocomplex was characterized by optical and infra-red (IR) absorption spectroscopies, in addition to hydrodynamic size and zeta potential.