Mushtaque S. Shaikh

Boron(III) difluoro dipyrromethene (BODIPY) dyes are known for their strong absorption, high fluorescence quantum yields, narrow emission bands, and high photostability. These properties make them suitable for sensing, imaging, and therapeutic applications. The incorporation of the redox‐active ferrocene unit into the BODIPY framework yields donor–acceptor hybrid systems with fascinating electronic and photophysical properties. In these systems, photoinduced electron transfer often triggers fluorescence quenching and facilitates reversible electrochemical control of excited states. Structural modification of the BODIPY core, particularly through the incorporation of π‐conjugated linkers (e.g., C═C and C≡C bonds) at the meso ‐ and pyrrolic positions, extends the conjugation. These modifications enhance electronic communication between donor ferrocene and acceptor BODIPY and allow the incorporation of auxiliary units like porphyrin, pyrene, fullerene, and biotin. This review highlights recent advances in the synthesis of BODIPY‐ferrocene conjugates using Sonogashira coupling, Knoevenagel condensation, and click chemistry. Their spectroscopic, electrochemical, and computational investigations are also described, including their tunable photophysical, redox properties, and prospective applications in sensors, molecular switches, and optoelectronic materials.

Background: The search for potent anticancer agents has accelerated the evaluation of a wide variety of pharmacological scaffolds, including oxazole derivatives. Although they are currently underexplored, they are promising as anticancer agents. This research covers the synthesis and struc-ture-activity relationships of oxazole-based compounds. Methods: The authors designed and synthesized new oxazole derivatives and screened them for their anticancer activity using both computational and experimental methods. Molecular docking studies were performed to identify possible targets based on literature and the interaction of these molecules with anticancer targets like c-Kit tyrosine kinase (TRK) and MDM2. The compounds were tested using the MTT assay on a panel of different cancer cell lines, including MCF-7, to evaluate their potential effectiveness. Results: Optimized and robust synthetic procedures were developed for oxazole-based Schiff bases, with their structures confirmed through spectral analyses. Compounds 4a–e exhibited significantly stronger anticancer activity, suggesting some Structure-Activity Relationship (SAR) nuances within the series. The biological activities (IC₅₀) were determined to be in the range of 80-100 μg/mL, while molecular docking indicated that compound 4c could serve as a potential lead for c-Kit Tyrosine Kinase (TRK) inhibition. Conclusion: The results obtained from the present study corroborate the hypothesis that oxazole de-rivatives are potent anticancer agents, consistent with predictions from molecular docking studies. These findings highlight the significance of the oxazole scaffold in anticancer drug discovery and encourage further exploration of structure-activity relationships to enhance therapeutic potential. Alt-hough compound 4c showed better interactions in docking studies compared to biological screening, this suggests that pharmacokinetic issues should be addressed. Future studies are likely to include in vivo models and detailed mechanistic evaluations to validate these findings and support the develop-ment of oxazole-derived anticancer compounds.

Meloxicam, a BCS class II drug belonging to the class of NSAIDs is indicated in conditions of rheumatoid arthritis, ankylosing spondylitis and osteoarthritis in which rapid onset of drug action is desired to reduce inflammation and pain. The objective of the study was to thus develop Self Nanoemulsifying Granules (SNEGs) of Meloxicam (MLX) for enhancement of solubility; and subsequently dissolution rate, thus aiming for a faster onset of action. Preliminary studies along with molecular modeling studies were carried out for selection of appropriate lipids, surfactants and cosurfactants for the development of MLX-loaded Self Nanoemulsifying preconcentrate (SNEP). A charge inducer was incorporated into the formulation so as to increase the solubility of MLX in lipids and hence, drug loading. A three-factor D-optimal mixture design was used for optimization of MLX loaded SNEP. The role of charge inducer in increasing the drug loading of MLX in SNEDDS was studied by molecular dynamics simulation using Desmond. Optimized SNEP was adsorbed onto solid carriers to form SNEGs for improved stability and enhanced flow properties. Physical characterization studies of SNEGs, in vitro release studies, and in vivo evaluation of anti-inflammatory activity of the optimized formulation were performed. All the results indicated that MLX SNEGs can be a promising alternative to conventional oral NSAIDs therapy because of enhanced dissolution characteristics and subsequent rapid onset of action.

N¹⁰-alkylated 2-bromoacridones are a novel series of potent antitumor compounds. DNA binding studies of these compounds were carried out using spectrophotometric titrations, Circular dichroism (CD) measurements using Calf Thymus DNA (CT DNA). The binding constants were identified at a range of K = 0.3 to 3.9 × 10⁵ M⁻¹ and the percentage of hypochromism from the spectral titrations at 28–54%. This study has identified a compound 9 with the good binding affinity of K = 0.39768 × 10⁵ M⁻¹ with CT DNA. Molecular dynamics (MD) simulations have investigated the changes in structural and dynamic features of native DNA on binding to the active compound 9. All the synthesized compounds have increased the uptake of Vinblastine in MDR KBCh^R-8-5 cells to an extent of 1.25- to1.9-fold than standard modulator Verapamil of similar concentration. These findings allowed us to draw preliminary conclusions about the structural features of 2-bromoacridones and further chemical enhancement will improve the binding affinity of the acridone derivatives to CT-DNA for better drug–DNA interaction. The molecular modeling studies have shown mechanism of action and the binding modes of the acridones to DNA.

There is a need for continued development of acetylcholinesterase (AChE) inhibitors that could prolong the life of acetylcholine in the synaptic cleft and also prevent the aggregation of amyloid peptides associated with Alzheimer's disease. The lack of a 3D-QSAR model which specifically deconvulates the type of interactions and quantifies them in terms of energies has motivated us to report a CoRIA model vis-à-vis the standard 3D-QSAR methods, CoMFA and CoMSIA. The CoRIA model was found to be statistically superior to the CoMFA and CoMSIA models and it could efficiently extract key residues involved in ligand recognition and binding to AChE. These interactions were quantified to gauge the magnitude of their contribution to the biological activity. In order to validate the CoRIA model, a pharmacophore map was first constructed and then used to virtually screen public databases, from which novel scaffolds were cherry picked that were not present in the training set. The biological activities of these novel molecules were then predicted by the CoRIA, CoMFA, and CoMSIA models. The hits identified were purchased and their biological activities were measured by the Ellman's method for AChE inhibition. The predicted activities are in unison with the experimentally measured biological activities.

Plasmodium falciparum dihydrofolate reductase is an important target for antimalarial chemotherapy. The emergence of resistance has significantly reduced the efficacy of the classic antifolate drugs cycloguanil and pyrimethamine. In this paper we report new dihydrofolate reductase inhibitors identified using molecular modelling principles with the goal of designing new antifolate agents active against both wild and tetramutant dihydrofolate reductase strains three series of trimethoprim analogues were designed, synthesised and tested for biological activity. Pyrimethamine and cycloguanil have been reported to loose efficacy because of steric repulsion in the active site pocket produced due to mutation in Plasmodium falciparum dihydrofolate reductase. The synthesised molecules have sufficient flexibility to withstand this steric repulsion to counteract the resistance. The molecules have been synthesised by conventional techniques and fully characterised by spectroscopic methods. The potency of these molecules was evaluated by in vitro enzyme specific assays. Some of the molecules were active in micromolar concentrations and can easily be optimised to improve binding and activity.

We report the synthesis of meso-free 3-pyrrolyl boron dipyrrin (3-pyrrolyl BODIPY) and fully unsubstituted meso-free boron dipyrrin (parent BODIPY) in one pot under simple reaction conditions by treating meso-free dipyrromethane with pyrrole in CHCl₃ followed by oxidation with DDQ, neutralization with triethylamine and complexation with BF₃.OEt₂. The compounds were separated by column chromatography on silica and isolated in 6–10 % yields. The compounds are characterized by HR-MS mass, NMR, absorption, electrochemical and fluorescence techniques. The meso-free 3-pyrrolyl BODIPY exhibit red shifted absorption and emission bands compared to meso-free BODIPY. The meso-free BODIPY exhibit green fluorescence and meso-free 3-pyrrolyl BODIPY exhibit orange fluorescence in solution. Furthermore, compared to meso-phenyl 3-pyrrolyl BODIPY, the meso-free 3-pyrrolyl BODIPY is more strongly fluorescent with nearly 41 % increase in quantum yield. Electrochemical studies showed that meso-free 3-pyrrolyl BODIPY exhibit one irreversible reduction and one ill-defined oxidation indicating that the compound is not stable under redox conditions. Computational studies revealed that meso-free pyrrolyl BODIPY has reduced HOMO-LUMO gap compared to parent meso-free BODIPY. Furthermore, the meso-free 3-pyrrolyl BODIPY exhibit much higher quantum yield compared to meso-aryl analogue of 3-pyrrolyl BODIPY.