Synthesis,antimicrobial activity,and molecular docking study of formylnaphthalenyloxymethyl‐triazolyl‐N‐phenylacetamides

In the present study, substituted formylnaphthalenyloxymethyl‐triazolyl‐N‐phenylacetamide derivatives ( 6a – k ) have been designed and synthesized employing click chemistry approach and evaluated for their in vitro antifungal and antibacterial activities. All the newly synthesized compounds were thoroughly characterized by ¹H NMR, ¹³C NMR, and HRMS spectral techniques. Among the screened compounds, 6d , 6e , 6j , and 6k have shown good antifungal and antibacterial activities. Compound 6k has shown very effective antimicrobial activity. We further performed exploratory docking studies on microbial DNA gyrase to rationalize the in vitro biological data and to demonstrate the mechanism of antimicrobial activity. This is the first report to demonstrate the formylnaphthalenyloxymethyl, triazole, and N‐phenylacetamide hybrids as potential antimicrobial agents.     

Estimation of background radiation levels and associated health risks in mineral rich district Chiniot,Pakistan

The mineral extraction activities may disturb the natural radioactivity, therefore current study aims to generate baseline data of natural radionuclides and anthropogenic ¹³⁷Cs before the start of industrial activities. Gamma spectrometry and gross alpha and beta counting systems were used for activity measurement in environmental samples. In soil, the mean activity of ²³²Th, ²²⁶Ra, ⁴⁰K and ¹³⁷Cs were determined as 79 (66–117), 47 (34–80), 823 (602–1159) and 1.3 (1.1–4.5) Bq kg^?1, respectively. The average annual effective dose rate (128.7 µSv h^?1) in the study area was twice higher than world’s average value. Indoor hazard index was greater than unity at two places; therefore, proper ventilation is proposed during construction.

     

Synthesis,Characterization, Structural Description,Micellization Behavior,DNA Binding Study and Antioxidant Activity of 4, 5 and 6-Coordinated Copper(II) and Zinc(II) Complexes

Four mononuclear copper(II) and zinc(II) complexes were synthesized by the reaction of copper and zinc salts with 3,4-dichlorophenylactic acid, 2-bromophenylactic acid, biphenylacetic acid (O-donor ligand) and bipyridine (N-donor ligands) having the general formulae [(L)₂Cu(bp)(H₂O)] ( 1 ), [(BpA)₂Cu(bp)] ( 2 ), [(L)₂Zn(bp)(H₂O)] ( 3 ) and [(L*)₂Zn(bp)] ( 4 ) (L = 3,4-dichlorophenylacetate, L* = 2-bromophenylacetate bp = bipyridine, and BpA = biphenylacetate). Structures of all compounds were characterized through FT-IR spectroscopy and X-ray diffraction analysis. FT-IR spectra of all complexes confirmed the binding mode of Cu-O and Zn-O. XRD data revealed that complexes 1 – 3 exhibited distorted octahedral arrangement, whereas complex 4 has a distorted tetrahedral environment. Micellization behavior was examined with anionic surfactant (SDS) by conductance measurement as well as absorption spectral analysis. DNA binding study was assessed through viscosity measurement and UV/Vis spectrophotometry. DPPH free radical scavenging assay was measured by UV/Vis spectrophotometry. The results showed nice biological potential of all the complexes.     

Structure Breaking/Making Property of Acefylline Piperazine in Aqueous,Aqueous Methanol,and Aqueous Ethylene Glycol Systems

Densities of acefylline piperazine (AP) in aqueous, aqueous methanol, and aqueous ethylene glycol (10% v/v) systems are determined in the concentration range 0.04-0.14±0.001 mol/dm³ at different temperatures (298.15-318.15 K) with the interval of 5 K. The apparent molar volume (φv), the partial molar volume \((\phi_v^0)\), and the ion-ion interaction parameter (S_v) are calculated using the Masson equation. Partial molar expansibilities \((\phi_E^0)\), which indicate the presence or absence of the caging or packing effect, are also evaluated and discussed. The results are interpreted in terms of solute-solvent and solute-solute interactions of AP in aqueous, aqueous methanol, and aqueous ethylene glycol systems. The structure-breaking and structure-making properties of AP are inferred by the sign of Hepler′s criterion \((\partial^2\phi_v^0/\partial{T}^2)_p\), i.e. the second derivative of the partial molar volume with respect to the temperature at the constant pressure.     

Herbicidal activity of pure compound isolated from rhizosphere inhabiting Aspergillus flavus

In the quest for bioactive natural products of fungal origin, Aspergillus flavus was isolated from rhizosphere of Mentha piperita using Potato Dextrose Agar (PDA) and Czapec Yeast Broth (CYB) nutrient media for metabolites production. In total, three different metabolites were purified using HPLC/LCMS and the structures were established using 500 Varian NMR experiments. Further the isolated metabolites in different concentrations (10, 100, 1000 μg/mL) were tested for herbicidal activity using Completely Randomized design (CRD) against the seeds of Silybum marianum and Avena fatua which are major threats to wheat crop in Pakistan. Among the isolated metabolites, one compound was found active against the test weed species whose activity is reported in the present work. The chemical name of the compound is 2-(1, 4-dihydroxybutan-2-yl)-1, 3-dihydroxy-6, 8-dimethoxyanthracene-9, 10(4aH, 9aH)-dione with mass of 388. Results showed that all seeds germinated in control treatment; however, with the metabolite treated, the growth was retarded to different levels in all parts of the weeds. At a dose of 1000 μg/mL of the pure compound, 100% seeds of S. marianum and 60% seeds of A. fatua were inhibited. Interestingly, the pure compound exhibited less inhibition of 10% towards the seeds of common wheat (Triticum aestivum).     

The influence of Sr and Fe on the conductance of magnetoresistant compounds

Single-phase giant magnetoresistance (GMR) compounds were prepared by doping the parent compound, NdMnO₃, with Sr at Nd sites. The resistivity of the doped samples showed two prominent regions (Δρ/ΔT < 0, insulating and Δρ/ΔT > 0, metallic). The doped samples exhibited an enhancement in double exchange (DE) interactions causing an increase in T _c (transition temperature). Magnetic field decreased the resistance of all the samples because of the suppression of spin fluctuations and an increase in disorder in the system. The polaron and variable range hopping (VRH) models were good for studying the transport mechanism of electrons and understand their behavior at T > T _c.     

3D Printable Geopolymer Composites Reinforced with Carbon-Based Nanomaterials – A Review

Three-dimensional (3D) geopolymer printing (3DGP) technology is a rapidly evolving digital fabrication method used in the construction industry. This technology offers significant benefits over 3D concrete printing in terms of energy saving and reduced carbon emissions, thus promoting sustainability. 3DGP technology is still evolving, and researchers are striving to develop high-performance printable materials and different methods to improve its robustness and efficiency. Carbon-based nanomaterials (CBNs) with beneficial properties have a wide range of applications in various fields, including as concrete/geopolymer systems in construction. This paper comprehensively reviews the research progress on carbon-based nanomaterials (CBNs) used to develop extrusion-based 3D geopolymer printing (3DGP) technology, including dispersion techniques, mixing methods, and the materials′ performance. The rheological, mechanical, durability, and other characteristics of these materials are also examined. Furthermore, the existing research limitations and the prospects of using 3DGP technology to produce high-quality composite mixtures are critically evaluated.     

On topological properties of poly honeycomb networks

Topological indices are numerical parameters of a graph which characterize its topology and are usually graph invariant. In QSAR/QSPR study, physico-chemical properties and topological indices such as the Randi?, the atom-bond connectivity (ABC) and the geometric-arithmetic (GA) indices are used to predict the bioactivity of chemical compounds. Graph theory has found a considerable use in this area of research. In this paper, we study poly honeycomb networks which are generated by a honeycomb network of dimension n and derive analytical closed results for the general Randi? index \(R_\alpha (G)\) for different values of \(\alpha \), for a David derived network \((\textit{DD}(n))\) of dimension n, a dominating David derived network \((\textit{DDD}(n))\) of dimension n as well as a regular triangulene silicate network of dimension n. We also compute the general first Zagreb, ABC, GA, \(\textit{ABC}_4\) and \(\textit{GA}_5\) indices for these poly honeycomb networks for the first time and give closed formulas of these degree based indices in case of poly honeycomb networks.     

Scale-up and Sustainability Evaluation of Biopolymer Production from Citrus Waste Offering Carbon Capture and Utilisation Pathway

Poly(limonene carbonate) (PLC) has been highlighted as an attractive substitute to petroleum derived plastics, due to its utilisation of CO₂ and bio-based limonene as feedstocks, offering an effective carbon capture and utilisation pathway. Our study investigates the techno-economic viability and environmental sustainability of a novel process to produce PLC from citrus waste derived limonene, coupled with an anaerobic digestion process to enable energy cogeneration and waste recovery maximisation. Computational process design was integrated with a life cycle assessment to identify the sustainability improvement opportunities. PLC production was found to be economically viable, assuming sufficient citrus waste is supplied to the process, and environmentally preferable to polystyrene (PS) in various impact categories including climate change. However, it exhibited greater environmental burdens than PS across other impact categories, although the environmental performance could be improved with a waste recovery system, at the cost of a process design shift towards energy generation. Finally, our study quantified the potential contribution of PLC to mitigating the escape of atmospheric CO₂ concentration from the planetary boundary. We emphasise the importance of a holistic approach to process design and highlight the potential impacts of biopolymers, which is instrumental in solving environmental problems facing the plastic industry and building a sustainable circular economy.     

Analyzing normal proliferating,hypoxic and necrotic regions of T-47D human breast cancer spheroids using Raman spectroscopy

Raman spectroscopy is an advanced chemical analytical technique that has gained significant interest in cancer research, in particular early detection and monitoring of cancer, with added advantages of non-invasive and real-time diagnosis. Recently, studies have shown its sensitivity to monitor chemical changes during cancer progression. This information will lead to identification of chemical markers (molecular fingerprints of chemical composition) that can be used as biological markers. In this study, we used a tumor spheroid model that mimics the characteristics of a non-vascular in vitro tumor model, we used a combination of Raman and multivariate approach to identify chemical changes associated with normal proliferating, hypoxic and necrotic regions of T-47D human breast cancer spheroid model. The results provide evidence that lipids, amide I, III and nucleic acid contents differ significantly in normal, hypoxic and necrotic regions. Principal component analysis loading plots has suggested that normal proliferating region separated with low amide I and high-tryptophan content compared to hypoxic and necrotic regions. These differences observed in three regions might be useful in identification of new spectral markers associated stress faced by each region progressing toward necrosis.