In this cutting-edge research era, silver nanoparticles impose a substantial impact because of their wide applicability in the field of engineering, science, and industry. Regarding the vast applications of silver nanoparticles, in this study, the crystallographic characteristics and nanostructures of silver nanoparticles extracted from natural resources have been studied. First, biosynthetic silver nanoparticles were synthesized using the Pathor Kuchi leaf (PKL) extract as a mediator, and their crystal structures and characteristics were analyzed by UV-visible absorption spectroscopy, Fourier transform infrared (FTIR) spectroscopy, X-ray diffraction (XRD), field-emission scanning electron microscopy (FESEM), and energy-dispersive X-ray (EDX) analysis. The average crystallite size of the synthesized silver nanoparticle was determined to be 20.26 nm, and also the lattice strain, intrinsic stress, and dislocation density were measured to be 2.19 × 10^-3, 0.08235 GPa, and 3.062045 × 10^-3/nm², respectively. Further, the prepared sample of silver nanoparticles shows four peaks in the X-ray diffraction pattern, which correspond to the (111), (200), (220), and (311) face-centered cubic (FCC) crystalline planes. The outstanding finding of this work was that when the lattice parameters of the precursor were increased, the volume of the material did not considerably change, but the particle size decreased. Second, it was clearly demonstrated that this straightforward method is a clean, cost-effective, environmentally sustainable, nontoxic, and efficient route for the synthesis of silver nanoparticles (Ag NPs) using PKL leaf at ambient temperature, which also satisfies the green chemistry requirements. Finally, this study demonstrates the scope for the production of silver nanoparticles using low-cost natural resources.

Signal transducer and activator of transcription 3 (STAT3) is a critical transcription factor involved in multiple physiological and pathological processes. While STAT3 plays an essential role in homeostasis, its persistent activation has been implicated in the pathogenesis of various diseases, particularly cancer, bone‐related diseases, autoimmune disorders, inflammatory diseases, cardiovascular diseases, and neurodegenerative conditions. The interleukin‐6/Janus kinase (JAK)/STAT3 signaling axis is central to STAT3 activation, influencing tumor microenvironment remodeling, angiogenesis, immune evasion, and therapy resistance. Despite extensive research, the precise mechanisms underlying dysregulated STAT3 signaling in disease progression remain incompletely understood, and no United States Food and Drug Administration (USFDA)‐approved direct STAT3 inhibitors currently exist. This review provides a comprehensive evaluation of STAT3's role in health and disease, emphasizing its involvement in cancer stem cell maintenance, metastasis, inflammation, and drug resistance. We systematically discuss therapeutic strategies, including JAK inhibitors (tofacitinib, ruxolitinib), Src Homology 2 domain inhibitors (S3I‐201, STATTIC), antisense oligonucleotides (AZD9150), and nanomedicine‐based drug delivery systems, which enhance specificity and bioavailability while reducing toxicity. By integrating molecular mechanisms, disease pathology, and emerging therapeutic interventions, this review fills a critical knowledge gap in STAT3‐targeted therapy. Our insights into STAT3 signaling crosstalk, epigenetic regulation, and resistance mechanisms offer a foundation for developing next‐generation STAT3 inhibitors with greater clinical efficacy and translational potential.

Background: 2,3-Dihydrobenzofurans (DHB) have proposed as advantages structures, and used as chemical entresol to design small compound libraries. The present study illustrates to explore 2,3-dihydrobenzofurans(DHB) in comparison to selected some derivatives drugs by using molecular docking and molecular dynamics, as well as ADMET studies. The online database “Molinspiration online server” was used to detect the physicochemical pharmacokinetics and drug likeness score of DHB drugs. For estimation of molecular docking, six pathogens, such as Aspergillus niger (PDB id: 1kum), Candida albicans (3dra), Escherichia coli (6og7), Salmonella typhi (4k6l), Influenza (1ru7), and Hepatitis C (4tyd), were chosen due to close biological studies. Results: From Molinspiration online server has showed that DHB did not violate the “Lipinski five rule” as drugs, leading compound for molecular docking exhibited the potential interaction to the active residue. The binding affinity of DHB2 (−7.00 kcal/mol) against 3dra was higher than DHB8 (−6.40 kcal/mol) and DHB (5.70 kcal/mol) for compounds. The results of molecular docking show that the compounds mentioned in this study are not equally effective against pathogens, such as fungi, viruses, and bacteria. However, DHB2, DHB3, and DHB 8 compounds can work against almost given pathogens which results are derived from auto dock vina in terms of binding affinity around 6.00 kcal/mol, and Fire Dock has values from about 38.0 to 42.0 kcal/mol. To explore the dynamic nature of the interaction, 50 ns molecular dynamics (MD) simulation was performed on the selected protein-DHB complexes. Thus, DHB 8 has greater potential to interact for further for fungi. Conclusion: Finding from this study can play an effective role as a drug in any biological system. This study as well recommends to researchers to synthesize these DHBs for evaluation of its biological activity. Graphical

Growing the molecular mechanism of chemicals, thermochemical and biological interactions is considered as the ultimate goal of computational chemistry. Some thermodynamic parameters such as free energy, entropy, dipole moment, binding energy, nuclear energy, electronics energy, heat of formation, and QSAR (quantitative structure activity relationship) properties of molecules like charge density, surface area grid, volume, LogP, polarizability, refractivity, molecular mass, and reactivity properties of molecules like HOMO (the highest occupied molecular orbital), LUMO (the lowest unoccupied molecular orbital), HUMO (the highest unoccupied molecular orbital )-LUMO gap, ionization potential and electron affinity were determined using the HyperChem 8.0.10 program. The computed QSAR parameters have a significant role in the estimation of the biological activity and metabolism in the human body.

Triple-negative breast cancer (TNBC), accounting for 10–15% of all breast malignancies, is more prevalent in women under 40, particularly in those of African descent or carrying the BRCA1 mutation. TNBC is characterized by the absence of estrogen and progesterone receptors (ER, PR) and low or elevated HER2 expression. It represents a particularly aggressive form of breast cancer with limited therapeutic options and a poorer prognosis. In our study, we utilized the protein of TNBC collected from the Protein Data Bank (PDB) with the most stable configuration. We selected Scutellarein, a bioactive molecule renowned for its anti-cancer properties, and used its derivatives to design potential anti-cancer drugs employing computational tools. We applied and modified structural activity relationship methods to these derivatives and evaluated the probability of active (Pa) and inactive (Pi) outcomes using pass prediction scores. Furthermore, we employed in-silico approaches such as the assessment of absorption, distribution, metabolism, excretion, and toxicity (ADMET) parameters, and quantum calculations through density functional theory (DFT). Within the DFT calculations, we analyzed Frontier Molecular Orbitals, specifically the Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO). We then conducted molecular docking and dynamics against TNBC to ascertain binding affinity and stability. Our findings indicated that Scutellarein derivatives, specifically DM03 with a binding energy of -10.7 kcal/mol and DM04 with -11.0 kcal/mol, exhibited the maximum binding tendency against Human CK2 alpha kinase (PDB ID 7L1X). Molecular dynamic simulations were performed for 100 ns, and stability was assessed using root-mean-square deviation (RMSD) and root-mean-square fluctuation (RMSF) parameters, suggesting significant stability for our chosen compounds. Furthermore, these molecules met the pharmacokinetics requirements for potential therapeutic candidates, displaying non-carcinogenicity, minimal aquatic and non-aquatic toxicity, and greater aqueous solubility. Collectively, our computational data suggest that Scutellarein derivatives may serve as potential therapeutic agents for TNBC. However, further experimental investigations are needed to validate these findings.

Some thermophysical parameters of CBD and THC such as free energy, entropy, dipole moment, binding energy, nuclear energy, electronics energy, heat of formation, and chemical reactivity like HOMO (Occupied Molecular Orbital Highest) and LUMO (Lowest Unoccupied Molecular Orbital, HUMO-LUMO gap, ionization potential and electron affinity were calculated via semi-empirical and molecular mechanic method. For the characterization, the IR vibration spectroscopy, NMR in case of coupling and shielding constant were calculated. The Quantitative Structure Activity Relation (QSAR) properties of molecules like charge density, surface area grid, volume, LogP, polarizability, refractivity, molecular mass were determined using the HyperChem 8.0.10 program. Using the thermophysical and QSAR data, the IC50 and pHIC50 (–logIC50) was developed which is referred as biological activity parameter.