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Structural and computational investigation of the novel Isatin derivative: Exploration of the pharmacokinetic and drug properties
No full textOne of the pressing challenges in modern medicine and pharmacology is the identification of novel, biologically active agents with potent antibacterial properties. In present study, a novel isatin derivative was synthesized and its physicochemical characteristics were investigated using various spectroscopic techniques. The crystal structure of the synthesized compound (E)-1-benzyl-3-(methoxyimino)indolin-2-one (EBMIO) was determined via single-crystal X-ray diffraction analysis. To explore the role of intermolecular forces in the molecular packing, Hirshfeld surface analysis was performed, and the interactions were further visualized using two-dimensional fingerprint plots. These analyses revealed that C–H···O and C–H···H interactions predominantly govern the crystal packing, leading to the formation of multiple supramolecular synthons that contribute to enhanced crystal stability. In addition, density functional theory (DFT) calculations were carried out at the 6–311+G(d,p) level to optimize the molecular geometry and determine key electronic parameters, including total energy, HOMO–LUMO energy gap, and vibrational spectra. The computed results indicated a moderate degree of structural and electronic stability. Molecular docking studies were also undertaken to assess the binding affinity of the synthesized compound with gamma-aminobutyric acid (GABA) receptor, yielding a good docking score of –7.1 kcal/mol. Furthermore, pharmacokinetic profile and ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) characteristics of the compound were systematically evaluated and compared with the standard drug
Novel chromone–hydrazone conjugates: Synthesis, in silico evaluation and cytotoxic assessment against hormone dependent breast cancer cell lines
No full textGiven the structural resemblance of the benzopyran-4-one scaffold to 17β-estradiol, this study focused on the synthesis and evaluation of novel 3-formylchromone hydrazone derivatives as potential estrogen receptor-targeting anticancer agents. The compounds were synthesized via a two-step process using 3-formylchromone as a key intermediate and characterized by ¹H-NMR, ¹³C-NMR, FT-IR, and HRMS spectroscopy. Cytotoxicity was assessed against ER-positive MCF-7 and triple-negative MDA-MB-231 breast cancer cell lines, with HEK293 serving as a non-cancerous control. Within the series, compounds 3j, 3c, and 3e exhibited the highest potency against MCF-7 cells, with IC₅₀ values of 30 µM, 35 µM, and 37 µM, respectively. In contrast, these compounds showed markedly lower activity against MDA-MB-231 cells and displayed minimal cytotoxicity toward HEK293 cells. In silico pharmacokinetic profiling (SwissADME) confirmed favourable drug-like properties, including high gastrointestinal absorption, Lipinski’s rule compliance, and absence of PAINS alerts. Molecular docking indicated that compounds 3j and 3e aligned closely within the canonical 17β-estradiol binding pocket of estrogen receptor alpha (ERα), exhibiting significant overlap with the native ligand. These findings were further substantiated by molecular dynamics simulations, which confirmed the stability of the ligand–receptor interactions. DFT calculations revealed a low HOMO–LUMO energy gap for compound 3j (3.69 eV), indicating high reactivity and optimal electrostatic potential. Structure–activity relationship (SAR) analysis highlighted the role of electron-donating substituents in enhancing anticancer activity. Collectively, compounds 3j and 3e emerged as the most promising leads for further development as a targeted therapy for hormone-dependent breast cancer, with 3j being more potent
Synthesis of BaZrPbO nanocomposites via green-mediated route for gamma shielding applications
No full textIn the present communication, BaO/ZrO2/PbO (BZPO) nanocomposites (NCs) are synthesized using the solution combustion method using Aloevera gel extract as a reducing agent, followed by calcination at 600 °C for 3 h. The obtained nanoparticles undergo various analytical characterization techniques, including powder X-ray diffraction, scanning electron microscopy, energy dispersive X-ray spectroscopy, Fourier transform infrared spectroscopy, and ultraviolet–visible spectroscopy. The Bragg reflections confirm the formation of BZPO NCs. BaO and ZrO2 crystallize in the tetragonal phase, whereas PbO crystallizes in β phase orthorhombic system. The surface morphology consists of a large number of thin nanoflakes. The appearance of nanoflakes indicates the increase in surface area. The energy band gap was tuned to 3eV. The gamma radiation shielding properties using an NaI(Tl) detector connected to an MCA are evaluated. The shielding parameters, such as mass attenuation coefficients, HVL, TVL, and mean free path, are found to be 0.143, 0.088, 0.058 and 0.054 cm2/g, 6.025, 9.792, 14.85 and cm, 15.95, 20.02, 32.54 and 49.37 cm, 53.03, 8.695, 14.13, 21.43 and 23.02 cm at energies 511, 662, 1173 and 1332 keV respectively. Thus the procured NCs exhibit good shielding
Examination of physicochemical characteristics of blends of synthetic elastin-mimetic polypentapeptide with chitosan: Inhibitory potential on pancreatic α-amylase
No full textThe elastin-like polypentapeptide, poly(GVGVP), composed of valine (V), glycine (G), and proline (P), has been synthesized and investigated for its physicochemical characteristics in polymeric blends with chitosan. The structural, morphological, and intermolecular interactions between poly(GVGVP) and chitosan in both aqueous and solid phases at room temperature were investigated using viscometry, scanning electron microscopy (SEM), Fourier transform infrared spectroscopy (FTIR), and X-ray diffraction (XRD). The thermal characteristics of the blends, including thermal stability and glass transition temperature (Tg), were assessed using thermogravimetric analysis (TGA) and differential scanning calorimetry (DSC), individually. The blend combinations exhibited improved thermal stability compared to the distinct polymers. The results indicate strong intermolecular interactions between chitosan and the polypentapeptide in both aqueous and solid phases. Further, in vitro studies of various polypentapeptide–chitosan proportions demonstrated α-amylase inhibition, with IC50 values ranging from 9.1 and 5.8 μg, comparable to that of acarbose. Furthermore, this was verified by kinetic parameters (Km and Vmax) obtained from Michaelis–Menten and Lineweaver–Burk plots. These novel blends demonstrate the potential for expanding biomaterials with promising biomedical applications
Comprehensive structural, electronic, and in-silico characterization of 1-phenyl-5-(m-tolyl)-1H-tetrazole as a potential steroidogenic factor-1 (SF-1) inhibitor candidate
No full textThis investigation details the integrated experimental and computational characterization of 1-phenyl-5-(m-tolyl)-1H-tetrazole, a novel tetrazole derivative is synthesized for potential therapeutic targeting. For the synthesis of the compound a stepwise strategy involving initial Grignard reagent formation, subsequent reaction with phenyl isothiocyanate, and final S-methylation, with isolation and purification achieved via optimized silica gel column chromatography was employed. The structural elucidation through single-crystal X-ray diffraction (SCXRD), revealed that the molecule crystallized in monoclinic crystal system with P2�/n space group. The Hirshfeld surface analysis quantified intermolecular contacts, identifying H···H interactions (43.7) as the predominant force governing crystal packing, underscoring the critical stabilizing role of dispersive van der Waals interactions within the lattice. Further, the Density Functional Theory (DFT) calculations carried out at B3LYP/6-311++G(d,p) basis set revealed the HOMO-LUMO gap of the compound to be 5.23 eV indicating a significant kinetic stability and inherently limited chemical reactivity for this compound. Molecular Electrostatic Potential (MEP) mapping further delineated distinct electrophilic (positive) and nucleophilic (negative) regions. These electronic properties were rigorously contextualized through the Quantum Theory of Atoms in Molecules (QTAIM), which corroborated SCXRD findings by characterizing bond critical points and delineating the topology of electron density distributions associated with key intra- and intermolecular interactions.To assess biological relevance, in silico molecular docking simulations targeted the ligand-binding domain of Steroidogenic Factor 1 (SF-1). The compound demonstrated a substantial predicted binding affinity of -7.7 kcal/mol, forming stable complex.In addition, the HOMO-LUMO gap and molecular docking studies were extended for comparison with the standard medication drug doxorubicin. This strong predicted interaction profile, combined with the established structural integrity and favorable electronic properties,makes1-phenyl-5-(m-tolyl)-1H-tetrazole as a compelling SF-1 inhibitor candidate for adrenocortical carcinoma
Synthesis, structural studies, cytotoxicity and computational evaluation of 1,3,4-oxadiazolyl-thio-oxazines as potential NF-κB inhibitors in breast cancer
No full textIn this study, eleven 1,3,4-oxadiazolyl-thio-oxazines (4a–4k) were synthesized and characterized using ¹H/¹³C NMR, IR spectroscopy, and mass spectrometry. Single-crystal XRD confirmed that 4c crystallized in the mono- clinic P2 ₁/n space group, revealing key intermolecular interactions through Hirshfeld surface analyses. DFT studies using the B3LYP/6–311++G(d,p) basis set optimized all the compounds without imaginary frequencies. Frontier molecular orbital analysis provided HOMO–LUMO gaps and global reactivity descriptors, whereas MEP surface analysis offered insights into the charge distribution and potential intermolecular interactions of the optimized structures. For all compounds, the key structural identity of the thiomethylene bond was confirmed by ¹H NMR doublets (3.5–4.5 ppm) from diastereotopic coupling near N&S and ¹³C signals (25–40 ppm) indicating sulfur deshielding. The oxadiazole and oxazine rings were validated by C=N (1563–1613 cm⁻¹) and C–O–C (1144–1201 cm⁻¹) absorptions, with IR confirming C–S (696–713 cm⁻¹) and S–CH₂ (~1400 cm⁻¹) linkages. Mass spectra gave [M + H]⁺ ions as expected, with halogenated derivatives showing predicted isotopic patterns.
Furthermore, the theoretical and experimental ¹H and ¹³C NMR data were in agreement, as supported by the correlation coefficient and RMSD values. Alamar Blue assay on MCF-7 breast cancer cells identified 4c (IC₅₀ = 33.06 μM) and 4g (IC₅₀ = 21.24 μM) as active candidates. It was validated with molecular docking and 100 ns MD simulations, confirming 4g’s strong binding affinity towards NF-κB p65 ( 8.1 kcal/mol) via stable hydrogen bonds and hydrophobic contacts
Evolution of the court system in India: from ancient Justice to smart courts
No full textThe Indian court system represents one of the world’s most continuous and adaptive
traditions of justice, evolving from ancient customary and religious adjudication to
a constitutionally grounded, technology-driven judiciary. This paper traces the
historical trajectory of courts in India from the earliest civilizations of the
subcontinent through medieval transformations, colonial institutionalization, postindependence
constitutional consolidation, and finally the emergence of the Smart
Court paradigm in the digital age. By situating judicial evolution within political
authority, legal philosophy, and administrative reform, the study demonstrates how
Indian courts have consistently balanced continuity and change. The contemporary
Smart Court initiative characterized by e-filing, virtual hearings, artificial
intelligence-assisted processes, and data-driven judicial administration marks not a
rupture but the latest phase in a long tradition of institutional modernization aimed
at enhancing access to justice, transparency, and efficiency
Copper-catalyzed/mediated synthesis of thiophenes and benzothiophenes: an updated review
No full textCopper-catalyzed/mediated synthesis of heterocycles plays a crucial role in the field of medicinal chemistry as well as synthetic organic chemistry. Notably, copper salts facilitate the C-S bond formation during the synthesis of heterocycles. On the other hand, they also serve as oxidizing agents, metal catalysts and Lewis acids. This review summarizes an updated collection of copper-catalyzed/mediated synthesis of thiophenes and benzothiophenes. Furthermore, optimal reaction conditions, reaction's scope/generality, pros and/or cons, discussion of control experiments and plausible mechanisms of the reactions are presented. In addition, this review article collects important strategies of copper-catalyzed/mediated synthesis of thiophenes and benzothiophenes reported from 2010 to 2024, which is advantageous for many chemists interested in transition metal-catalyzed reactions
Development of new piperazine tethered pyridine derivatives as inhibitors of BAD phosphorylation in human breast cancer
No full textBreast cancer is a devastating disease responsible for many deaths worldwide. Although many drugs are available for its treatment, new anticancer agents are demand due to undesirable side effects of well accepted drugs. Many anticancer drugs contain piperazine and pyridine moieties. We previously discovered piperazine containing small molecule called NPB N-cyclopentyl-3-((4-(2,3-dichlorophenyl)piperazin-1-yl)(2-hydroxyphenyl) methyl) benzamide that targeted pBAD (BCL-2-associated death) in human breast cancer cells. Inspired by these molecules, we have designed new piperazine tethered pyridine compounds. The synthesized compounds were evaluated for their cytotoxic activity against MCF-7 breast cancer cells. A compound, N-(3-(6-chloro-5-methylpyridin-3-yl) phenyl)-2-(4-(2-nitrophenyl)piperazin-1-yl)acetamide (7h) showed the highest cytotoxic activity (6.15 μM) against MCF-7. A fair structure activity relationship has been discussed. The molecular modeling studies indicated that our title compounds induced cancer cell death via inhibition of phosphorylation of BCL-2-associated death (BAD) promoter. The results of these studies are presented in this article
The Transitional Evolution of Arbitration: From Conventional Models to Smart Digital Mechanisms
No full textArbitration has long been a cornerstone of alternative dispute resolution (ADR), offering parties an effective method for resolving disputes outside traditional courts. Over the centuries, arbitration has evolved through several distinct phases, from conventional ad hoc processes to technologically enhanced smart arbitratio