Indian Journal of Chemistry (IJC)

Synthesis and evaluation of Isatin-N-1,2,3-triazoles analogues for In Vitro anticancer, α-Glucosidase inhibition properties via molecular hybridization approach

Fri, 24 Oct 2025 00:00:00 +0530

The anticancer, α-Glucosidase inhibition profiles of Isatin-1,2,3-triazole conjugates (9 Nos) are reported here. The compounds 3a (IC₅₀ 6.52±0.04), 3b (IC₅₀2.78±0.04 µM), 3d (IC₅₀ 7.09±0.037 µM) and 3h (2.25±0.04 µM) shown more potent anti-cancer activity against HeLa and HepG2 cell lines respectively compared to the standard Doxorubicin (IC₅₀9.03±0.07 and 10.15±0.003 respectively). While, compound 3e potentially inhibited α-glucosidase enzyme (47.4%) when compared to the standard Acarbose (56.0%), Compound 3f shown potent lipase inhibition activity (80.8 %) when compared to the standard Orlistat (91.1%). In in silico studies, the docking of derivatives with the respecting anticancer, AGH and lipase targets have revealed their potential binding affinities. Also the plot of PSA vs ALogP revealed the compounds favorable physicochemical properties for CNS drug development or oral delivery.

The Synthesis of bioactive aryl anilides using solid acidic FeCl3-Bentonite catalyst: DFT analysis, molecular docking and ADMET property evaluation

Thirunarayanan G — Fri, 24 Oct 2025 00:00:00 +0530

More than 85% yields of two anilide derivatives have been synthesized using FeCl₃-bentonite acidic catalyst-supported rearrangement of their oximes. These anilides were investigated by their physico-chemical constants and spectroscopical data. The effect of various acidic catalysts and solvents on the rearrangement was studied. The DFT analysis, molecular docking, ADMET properties, and antimicrobial activities of these anilides were assessed with corresponding ligand protein interaction nature and microbes.

Structural and Thermal Insights into One-Step Synthesized Phosphate-Based Mn–Pyrazole–Oxyhydroxide Nanocomposites

Mrs Sushree Priyadarshini, Dr. Gouri Sankhar Brahma, Dr. Suprava Nayak — Fri, 24 Oct 2025 00:00:00 +0530

With the industrial sector accounting for 42% of India’s total electricity consumption, there is a pressing need to develop energy-responsive materials that can enhance furnace efficiency and reduce overall energy usage. The present study reports the synthesis of a novel Mn–pyrazole–oxyhydroxide nanocomposite designed to combine the redox activity and thermal stability of manganese, the strong coordination ability and heat resistance of pyrazole, and the high thermal conductivity of manganese oxyhydroxide. The composite was synthesized via a simple one-step precipitation method. Following the precipitation, the resulting material was filtered and subjected to two different drying conditions: one at an elevated temperature of 80°C–90°C, referred to as the calcined material (SS-1), with the composition [Mn₂(µ-C₃H₄N₂)(OH)₄(µ-HPO₄)₂·(NaHPO₄)₂]·(Mn-O-OH)·2H₂O; and the other at room temperature, referred to as the non-calcined material (SS-2), with the composition Mn(C₃H₄N₂)(HPO₄)(OH)₄·(MnHPO₄)·(Mn-O-OH)₂·(NaH₂PO₄)₂·2.5H₂O. Their compositions were confirmed through ICP-OES, CHNS, and TGA analyses. Powder X-ray diffraction (PXRD) was performed to determine the crystallite sizes, revealing an average of 83.5 nm for SS-1 and a comparatively smaller size of 60.8 nm for SS-2. FTIR and TGA analyses verified the presence of various atomic binding modes and distinct molecular components, while UV-Vis-NIR spectroscopy provided insights into their band gaps and refractive indices. SS-1 exhibited a band gap of 1.46 eV with a refractive index of 2.84, whereas SS-2 showed a lower band gap of 0.50 eV and a higher refractive index of 3.71. Importantly, DSC analysis revealed low specific heat capacities for both composites—0.148 J/g·K for SS-1 and 0.167 J/g·K for SS-2. These low specific heat values classify them as low thermal inertia materials. Consequently, both SS-1 and SS-2 demonstrate strong potential as energy-responsive thermal coatings.

Facial synthesis of highly functionalized aromatic novel 3-(2,4-substituted diaryl-2H-chromen-3-yl)-5-phenylisoxazole derivatives

Prof.Ch.Prasad RAo — Fri, 24 Oct 2025 00:00:00 +0530

An efficient approach has been described for the synthesis of substituted diaryl aromatic flava none-isoxazole (7a-m) hybrids through simple and practical methodology. The synthetic strategy involves formation of substituted diaryl flavanone aldoxime intermediates (5a-k) from substituted flavanone -3- aldehydes (4a-k) followed by [3+2] cycloaddition of in situ generated nitrile oxides with aryl acetylenes using sodium hypochlorite oxidant in THF in absence of light, furnished the functionalized isoxazoles with excellent yields (85-90%).

Synthesis, Characterization, Spectroscopic, DFT, Antimicrobial and Molecular Docking Analysis of Butane-2,3-Dione dioxime and Its Zinc (II) Complex

Reema Chand, Mohseen Ahmed, Bibhesh K.Singh — Fri, 24 Oct 2025 00:00:00 +0530

This study clarifies the structure of butane-2,3-dione dioxime and its Zn(II) complex through synthesis, characterization, and biological evaluation. The study also aims to clarify its spectroscopic and computational properties. FT-IR analysis confirms that oxime nitrogen binds to Zn(II), and UV-Vis spectroscopy shows that ligand-to-metal charge transfer (LMCT) and electronic transition shifts happen when the two are combined. Powder X-ray diffraction (PXRD) analysis shows that the Zn(II) complex changes from an orthorhombic (Pnmm) to a monoclinic (P21/n) system, with the P21/n system having more crystals. The NMR spectrum shows big downfield shifts in oxime protons and carbons, which supports the idea that the metal and ligand interact. SEM analysis highlights morphological transformations, confirming successful coordination. Mass spectrometry validates molecular composition and fragmentation patterns. According to Density Functional Theory (DFT) calculations, the HOMO-LUMO gaps get smaller when the molecules combine, which means that the electrons move around and react more. Molecular docking studies show that the ligand binds more strongly to anticancer (PDB: 1T46) and antioxidant (PDB: 1HD2) proteins than to its metal complex. Antimicrobial assays show that the ligand exhibits superior antibacterial and antifungal activities.

Synthesis, characterization, antimicrobial and antioxidant screening of novel Oxazepines

Tirth Thaker, Rishabh Sheth, Sweta Maurya, Anupam Jyoti — Fri, 24 Oct 2025 00:00:00 +0530

Oxazepines (4a–4e) were synthesized by condensing aromatic aldehydes with sulfamethoxazole in the presence of chloroform and methanol, resulting in the formation of Schiff bases (3a–3e). The Schiff bases were subsequently condensed with maleic anhydride in dry benzene. The synthesis was validated through FTIR, ¹H NMR, mass spectrometry and elemental analysis. The compounds of interest were assessed for their antimicrobial properties against Pseudomonas aeruginosa, Bacillus subtilis, Escherichia coli and Staphylococcus aureus through the Kirby-Bauer disc diffusion technique. Furthermore, the fluorescence method was employed to screen for antioxidant activity. The pharmacokinetics of the compounds were evaluated using computational studies conducted through SwissADME. Additionally, molecular docking studies were performed on thymidylate synthase A, revealing that the compounds exhibited favorable interactions with the target.

Synthesis, Spectral characterizations, Antioxidant, and Antibacterial studies of novel Schiff base and its metal complexes

Mamatharani Ravula — Fri, 24 Oct 2025 00:00:00 +0530

A new Schiff base ligand was produced by refluxing 8-hydroxyjulolidine-9-carboxaldehyde with H-imidazo[1,2-a]pyridin-6-amine in methanol using an acetic acid catalyst. The ligand was studied by elemental analysis, IR, ¹H and ¹³C NMR, and ESI-MS, resulting in an 86% yield. Metal complexes of Fe(II), Co(II), Ni(II), Cu(II), and Zn(II) were then formed by reacting them with metal acetate salts. The coordination of azomethine nitrogen and phenolic oxygen was established through characterization. The antioxidant capability was tested using a DPPH radical scavenging experiment, which revealed that metal complexes outperformed free ligands. The disc diffusion method was used to assess antibacterial activity against Gram-positive and Gram-negative bacteria, and metal complexes demonstrated superior inhibition zones.

Synthesis of 6-isopropoxy-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine via Palladium catalysed O- Glycosylation

Samta Singh, Dr Avinash Tiwari — Fri, 24 Oct 2025 00:00:00 +0530

One of the important and known processes in the chemistry of carbohydrates is the glycosylation reaction, in which C–O bonds are commonly used to join two different units. One of the most difficult but crucial aspects of glycochemistry to be addressed in the quest to advance this field is the design and development of sustainable catalytic methods for O-glycosylation. Here, we describe a straightforward and effective O-glycosylation technique using palladium as a catalyst, which involves triggering the activity of a phenylpropiolate glycoside donor.