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An Unexpected Synthesis of 2,3-Bis(methylthio)-1,4-di(het)arylbut-2-ene-1,4-diones and their cyclocondensation with Hydrazine for the Synthesis of 4,5-Bis(methylthio)-3,6-di(het)arylpyridazines
Get PDFAn unexpected formation of novel 2,3-bis(methylthio)-1,4di(het)arylbut-2-ene-1,4-diones is reported, when methyl ketones are reacted with alpha-oxodithioesters in the presence of sodium hydride in DMF followed by treatment with methyl iodide. A potential application of these key intermediates for the synthesis of unreported 4,5bis(methylthio)-3,6-di(het)arylpyridazines is explored by reacting them with hydrazine in the presence of potassium hydroxide in isopropyl alcohol. Possible mechanisms for the formation of 2,3-bis(methylthio)1,4-di(het)arylbut-2-ene-1,4-diones and 4,5-bis(methylthio)-3,6-di(het)arylpyridazines are proposed
Eco-friendly mercury ion detection and removal in water using anthocyanins: mechanistic insights through DFT studies
No full textA variety of natural extracts have been employed for the colorimetric detection of toxic metal ions in water due to their sustainability and low cost. However, the inherent structural instability of these extracts poses significant challenges in elucidating their interactions with metal ions. This necessitates the use of theoretical studies to provide robust mechanistic insights that complement experimental findings. In this study, we extracted anthocyanins from Hibiscus sabdariffa to develop a natural colorimetric sensor for the detection of mercury (Hg2*) ions in aqueous solutions. The sensor exhibited a distinct color change from pink to colorless, attributed to the formation of a coordination complex via the Hard and Soft Acids and Bases (HSAB) principle with high sensitivity and a detection limit of 13 ppm. To further understand the interaction mechanism, we performed Density Functional Theory (DFT) calculations that corroborated the experimental mechanism, revealing a significant reduction in the energy gap between the Highest Occupied Molecular Orbital (HOMO) and the Lowest Unoccupied Molecular Orbital (LUMO) of the anthocyanin (ATC) from 2.688 eV to 1.366 eV upon complexation with Hg2* ions. Furthermore, the developed sensor was capable of removing the Hg2+ ions from water samples at lower concentrations (below 100 ppm). The studies indicate the potential application of anthocyanin extract as a significant sensor for Hg2+ in aqueous solutions. Consequently, this simple, eco-friendly, and instant method for detecting Hg2+ ions could pave the way for a promising sensor for toxic metal ion pollutants in industrially significant water sources
Plant-Inspired Gold Nanoparticles (AuNPs)-Based Nanomedicine and Molecular Imaging for Breast Cancer Drug Delivery
No full textBreast cancer is the most commonly diagnosed malignancy among women worldwide, with treatment often challenged by genetic and non-genetic resistance mechanisms. This study presents a novel, eco-friendly approach for synthesizing gold nanoparticles (AuNPs) using the ethyl acetate extract of Piper betle var. Mysuru, an agriculturally significant plant known for its bioactive phytochemicals. This green synthesis method not only minimizes environmental impact but also enhances the therapeutic potential of the resulting nanoparticles. Characterization of the AuNPs revealed their spherical, nanocrystalline nature with a face-centered cubic lattice and diameters ranging from 14 to 34 nm (25 nm average). The AuNPs demonstrated remarkable cytotoxicity against MCF-7 breast cancer cell lines, achieving an IC50 value of 9.06 ± 0.51 μg/mL, outperforming plant extracts and conventional therapies. Hemolytic assays further confirmed their safety, with minimal hemolysis (8.67%), supporting their potential for safe systemic circulation. The study's novelty is identifying decoside, a bioactive compound in P. betle, as a potent inhibitor of the EGFR signaling pathway. Molecular docking and dynamic simulations revealed strong binding interactions between decoside and target proteins, disrupting pathways critical to cancer cell proliferation. This work highlights the potential of P. betle-mediated AuNPs as a sustainable, scalable, and highly effective solution for breast cancer therapy. Their affordability, eco-friendliness, and enhanced therapeutic efficacy underscore their promise for clinical applications and large-scale production, paving the way for advanced cancer therapeutics with reduced side effects. © 2025 John Wiley & Sons Ltd
Algorithmic Bias and Human Rights Protection:A Comparative Study of International Instruments and Indian Legal Regimes
No full textThe swift integration of artificial intelligence (AI) into business, government, and public life has shown a growing tension between the protection of fundamental human rights and technological development. Although algorithms are typically regarded as objective and efficient, they frequently amplify and perpetuate societal and structural biases, which raises significant concerns about justice, accountability, and transparency. This paper uses a doctrinal legal method to analyse algorithmic prejudice as a current human rights issue. It does this by consulting primary and secondary sources, such as international treaties, policy documents, and academic literature. It creates an algorithmic accountability framework that includes private developers, businesses, and data controllers in addition to states. In addition to the principles of equality, dignity, and nondiscrimination found in the Universal Declaration of Human Rights (UDHR) and the International Covenant on Civil and Political Rights (ICCPR), the paper argues that algorithmic bias undermines India's constitutional ideals of justice and liberty. It contrasts and compares international initiatives, such as the UN Guiding Principles on Business and Human Rights, the EU AI Act (2024), and UNESCO's Recommendation on the Ethics of Artificial Intelligence (2021), with India's more recent frameworks, including the Digital Personal Data Protection Act, 2023, and NITI Aayog's "Responsible AI for All." In order to preserve human dignity in the digital era, the study ends by suggesting a human rights-focused pathway for India that incorporates openness, institutional supervision, and moral leadership into AI policy
Influence of metal ions on the economic parameters of mulberry silkworm Bombyx mori (Lepidoptera: Bombycidae)
No full textMicronutrients contribute significantly to homeostasis at the cellular, physiological, and biological interface of silkworm
growth and development. The silkworm cocoon traits are highly physiologically dependent, controlled by the optimum avail-
ability of micronutrient concentrations. Keeping this in view, two micronutrients, i.e., copper and iron, were investigated to
understand their role in economic traits in popular bivoltine silkworm double-hybrid FC 1 × FC 2 . The mulberry leaves were
bio-fortified with copper and iron in the form of copper chloride and ferric chloride with concentrations of 0.1%, 0.2%, 0.3%,
and 0.5%, respectively. Irrespective of the micronutrients, all the studied pre- and post-cocoon parameters tend to increase
at lower concentrations and decline at higher concentrations. ANOVA revealed a significant gain in larval weight (~ 9.28%
and ~ 8.42%), single cocoon weight (~ 5.38% and ~ 6.45%), and filament length (~ 8.37%) when the silkworms were fed with
the mulberry leaves fortified with a low concentration (0.2%) of copper and iron. The improvement in reelability (~ 4.92%),
renditta (~ 1.91% and ~ 1.04%), and denier (~ 11.99% and ~ 7.19%) was maximum at 0.2% of copper- and iron-augmented
leaves compared to the control. It is envisaged that copper and iron chlorides compounds have incremental impact in silk
production. Therefore, feed bio-fortification with appropriate concentrations of copper and iron is recommended to improve
cocoon production in both quality and quantity, thereby enhancing the economic returns for sericulture farmers
Green synthesis of silver nanoparticles using Amomum nilgiricum leaf extracts: preparation, physicochemical characterization and ameliorative effect against human cancer cell lines
No full textThe present study to production of silver nanoparticles (AgNPs) by leaf extracts of A. nilgiricum and to evaluate
the activity of anticancer by using AgNPs against cancer cell lines such as MCF-7, HEPG2, H9C2, HEK293 and
H1975. The synthesized AgNPs were characterized by using UV–Vis spectroscopy, EDS, FT-IR, XRD, DLS,
SEM and HRTEM with SAED patterns. The surface plasmon resonance (SPR) of AgNPs formed a peak centered
at 427 nm by UV–Vis analysis. FTIR analysis reveals that existence of functional groups subjected to silver ions
reduction to metallic silver. Crystalline form of the AgNPs was assessed by XRD analysis, four spectral peaks at
111, 200, 220, and 311 were formed and zeta potential peak was found at 28.5 mV indicating the higher stability.
The size average diameter of the AgNPs was between 27 and 30 nm by TEM and SEM analysis was reveals the
morphology of AgNPs as elongated, irregular and aggregated and some particles are spherical. EDX analysis
confirmed the elemental composition of AgNPs with 81.43% Ag. The average diameter of AgNPs was found
21.49 nm in diameter and width was about 12.01 nm by DLS analysis. Cytotoxicity of AgNPs was investigated
by using MTT, SRB assay and comet assay was performed as a genotoxicity. The results revealed that AgNPs
decreased the viability of cancer cells in a concentration dependent pattern (50 to 350 μg/ml). The influence
of AgNPs on cell cycle stop was studied on H1975, HEP-G2 and MCF-7 cells and found that AgNPs could
induce sub G0 cell cycle arrest. The AgNPs was also induced DNA fragmentation confirms the DNA damage
in nanoparticles treated cell lines. The anticancer action of nanoparticles was analyzed using proapoptotic and
antiapoptotic caspase 8 and caspase 3 mRNA expression levels. Finally the results suggested that AgNPs is an
effective anticancer agent which induces apoptosis in H1975, HEP-G2 and MCF-7 cells. Based on our studies,
further identification of the major compounds of leaf extracts is acceptable
Optimizing adamantane derivatives for enhanced EGFR inhibition in MCF-7 breast cancer cells
No full textEpidermal growth factor receptor (EGFR) is a key target in breast cancer (BC) treatment due to its significant role in disease progression. This study aims to synthesize novel heterocyclic compounds by tailoring adamantane with pyrazoline followed by piperazines to target EGFR in breast cancer cells. Synthesis of the heterocyclic compounds was performed by Claisen-Schmidt reaction followed by cyclization and concludes with substitution by secondary amines. Structure of the lead compound 1-(3-((3r,5r,7r)-adamantan-1-yl)-5-(4-nitrophenyl)-4,5-dihydro1H-pyrazol-1-yl)-2-(4-(2-nitrophenyl)piperazin-1-yl)ethenone (6c) is confirmed by HRMS, 1H & 13C NMR, IR and Single crystal XRD. In silico docking studies were performed to investigate the molecular interactions of the compound 3, 4 & 6c with the EGFR binding site and to calculate their binding energies. Molecular dynamics simulations were conducted to explore stability of protein-ligand complex for compound 6c within the active site groove of EGFR protein in comparison with its precursors. Additionally, cytotoxic effects of these compounds against MCF-7 breast cancer cells were evaluated using IC-50 assays. Among the synthesized compounds, 6c exhibited significant cytotoxic effects against MCF-7 cells, with IC-50 values of 1.22 mu M. Compound 6c had binding energy of-8.6 kcal/mol, indicating strong interactions within the EGFR binding site indicating their anti- breast cancer potential
Polycarbonate nanocomposite thin films for EMI shielding: influence of CeNiO3 and graphene nanoplatelets
No full textPolycarbonate (PC)-based nanocomposites reinforced with cerium nickelate (CeNiO3) and graphene nanoplatelets (GNP) were synthesized for enhanced electromagnetic interference (EMI) shielding applications. Morphological analysis through SEM and EDX confirmed uniform dispersion and elemental composition of the nanofillers. The structural and chemical interactions were validated using XRD and FTIR, indicating successful integration of CeNiO3 and GNP into the polymer matrix. The AC conductivity, dielectric loss tangent, and magnetic loss tangent increased with higher filler loading, promoting effective energy dissipation. Among all compositions, the PC/4wt% CeNiO3@ 6wt% GNP nanocomposite exhibited the highest shielding effectiveness of 36.32 dB in the X-band (8.2–12.4 GHz), attributed to a synergistic balance between reflection and absorption mechanisms. The results of this study highlight the capabilities of CeNiO3-GNP hybrid fillers in producing high-performance materials for electromagnetic interference shielding in cutting-edge electronic applications. © The Author(s) 2025
Morpho-cultural and molecular characterization based on multigene phylogeny of Colletotrichum truncatum associated with leaf blight of linseed (Linum usitatissimum L.)
No full textLinseed, is an vital oilseed and imperative medicinal crop growing during the rabi season in the northern and mid regions of India, along with the northeastern districts of Karnataka. During the recent field surveys conducted in the 2023–24 and 2024–25 rabi seasons, characteristic leaf blight symptoms were observed with a severity ranging from 9.23 % to 23.33 %. Symptomatic leaf samples were collected and the pathogen was isolated on PDA. The colony initially appeared greyish white and later turned dark gray. The spores were generally falcate, unicellular, and hyaline. The identity of the pathogen as Colletotrichum truncatum was recognized based on the morpho-cultural observations. Further, identification was confirmed by molecular identification which was performed by amplifying and sequencing the ITS-rDNA region, along with TUB2, CAL, and GAPDH genes, using specific primers targeting the gDNA of two fungal isolates. The BLASTn analysis showed that the sequences of the ITS region, along with TUB2, CAL, and GAPDH, exhibited significant similarity with the reference sequences of C. truncatum. The multigene phylogenetic analysis performed, using the ITS-TUB2-CAL-GAPDH sequence alignment, revealed that the sequences obtained in the present study were closely aligned with respective reference sequences, thus, confirming the identity phylogenetically. Further pathogenicity tests were performed by applying the conidial suspension of C. truncatum onto the leaves of a 45-day-old linseed plant. Characteristic leaf blight symptoms developed within 8–10 days of post-inoculation, and the same pathogen was subsequently re-isolated and identified microscopically. To the best of our knowledge, this is the first report of Colletotrichum truncatum associated with leaf blight of linseed from India. © 2025 Elsevier Lt
DFT-Guided Design of Bioextract-Based Triboelectric Nanogenerators: A Green Pathway to Self-Powered Electronics
No full textTriboelectric nanogenerators (TENGs) have emerged as a promising solution for converting biomechanical energy into electrical power. This study presents a DFT-guided approach to designing bioextract-based polymer composites for sustainable TENG applications. Biosourced polymer (BE) composite films were fabricated via solution casting using natural extracts from lemon, papaya, shikakai, davana, rose, garcinia, reetha, and amla. Morphological and chemical analyses confirmed strong interactions between bioextracts and the polymer matrix, enhancing charge transfer efficiency and mechanical stability. To gain molecular-level insights, density functional theory calculations were performed on PVA–ellagic acid and PVA–limonene complexes by using the B3LYP/6-311G method. The PVA–ellagic acid complex exhibited strong hydrogen bonding and the highest electrophilicity index (3.5787), correlated with enhanced triboelectric performance. In contrast, no hydrogen bonds were observed in the PVA–Limonene complex. BE films were integrated into TENG devices by using aluminum foil electrodes and a PET substrate, demonstrating significant improvements in voltage and current output. Among the tested composites, amla-based BE-TENG achieved the highest performance (130.2 V and 73.0 μA), successfully powering 60 LEDs. The optimized device effectively harvested biomechanical energy for low-power electronics. This study highlights the synergy between computational modeling and experimental validation in developing eco-friendly TENGs. The findings offer a green, high-efficiency pathway for advancing self-powered electronics and sustainable energy solutions. © 2025 American Chemical Societ