Indian Journal of Chemistry (IJC)

Studies on acoustical parameters, thermodynamical properties and theoretical evaluation of morpholine with ortho xylene in isopropanol at 303K, 308K & 313K using ultrasonic sound.

P S SYED IBRAHIM — 2025-11-25

Ultrasonic velocity (U), density (ρ) and viscosity (η) have been measured for morpholine with ortho xylene in isopropanol at 303K, 308K & 313K. From these experimental values, the adiabatic compressibility (β), acoustic impedance (Z), free length (L_f), free volume (V_f), internal pressure (π_i), cohesive energy (CE), Lenard Jones Potential (LJP) and viscous relaxation time (r) have been calculated and their importance were being discussed. Formation constant (K) values of the compounds have been determined by using a modified Bhat equation. The thermodynamical parameters were also computed and the complexes are thermodynamically stable as noticed from their free energy of formation values. The theoretical values of ultrasonic velocity were calculated at respective temperatures using the Nomoto’s relation(U_NOM), Impedance relation(U_IMP), Ideal mixing relation(U_IMR) and Junjie’s relation(U_JUN) and these values are further confirmed by Chi-Square test analysis. The molecular interaction parameter was calculated by using the experimental and theoretical ultrasonic velocity values.

Synthesis, DFT Studies, Antimicrobial, Radical Scavenging Activity, and QSAR studies of 3-((E)-((pyridin-2-yl)methyl imino)methyl)-4H-chromen-4-one.

Kavitha Natte — 2025-11-25

The 3-((E)-((pyridin-2-yl) methyl imino) methyl)-4H-chromen-4-one (PMMC) chromone derivative was synthesized, characterized by FT-IR, ¹H-NMR, and Mass spectrometry. Molecular properties were computed using the B3LYP method with B3LYP/6-311++ G (d,p) basis set in the gas phase. The stability and charge delocalization of the molecule were also deliberate by natural bond orbital (NBO) analysis. The Nonlinear optical (NLO) value is 1224.5707X10^-30esu, which helps to find the potential of PMMC as a good NLO applicant. Molecular electrostatic potential (MEP) surface and E_HOMO-E_LUMO energy gap (4.677095 eV) assist the feasibility of charge transfer in the title molecule. The Mullikan’s population analysis provides a depiction of charge distribution. Based on the Drug likeness principles of PMMC, it exhibits ideal physicochemical and pharmacokinetic properties. The title molecule was examined for anti-activity against gram-positive bacteria such as Staphylococcus aureus and Bacillus subtilis and two gram-negative bacteria such as Klebsiella pneumoniae and Escherichia coli. It was also tested for anti-fungal activity and radical scavenging effect.

Computational Investigation of the Antioxidant Activity of Sesamol and its ortho Amino Derivatives in polar and nonpolar environments: Quantum chemical, Molecular Docking and Druglikeness studies

Fatiha Djazia LARBAOUI — 2025-11-25

The natural sesamol, present in the seeds and oil of sesame, has attracted considerable interest for its powerful antioxidant properties. Its ability to neutralize free radicals and to inhibit lipid peroxidation highlight its potential as a therapeutic agent to reduce the oxidative stress. This explains the beneficial effects of sesamol as effective protectors against the damaging effects of reactive oxygen species (ROS). The antioxidant activity of sesamol and its ortho mono- and di-substituted amino (R= NH₂, NHMe and NHCN) derivatives was investigated at the SMD//M06-2X/6-311+G(d,p) computational level. The calculations were performed in the gas phase and in non-polar (toluene) and polar (ethanol and water) solvents. The main mechanisms, namely, HAT, SPLET and SET-PT were thoroughly investigated and analyzed. The obtained results put in evidence that HAT and SPLET are the thermodynamically favored mechanisms in non-polar and polar media respectively, while SET-PT was found a disfavored mechanism in all media. The obtained results also show that di-substitution with strong electron-donating groups in the ortho position leads to significant increase in their antioxidant activity compared to the reference molecule (sesamol). The antioxidant activity of the sesamol derivatives was also evaluated by molecular docking to explore the possible interactions of each compound with the Xanthine Oxidase (XO) enzyme which is responsible for ROS generation and the obtained results show that these derivatives exhibit high binding affinities to the active site of the XO enzyme. Finally, the studied compounds satisfy both Lipinski and Veber druglikeness properties and could be considered as good radical scavengers.

Exploring the Hydrogen Bonding Features and Electron Localisation of Molecules of Bisglycine with HX ( X = Br, Cl, I, F ) using Quantum Chemical Computations, AIM & ELF Analysis along with Vibrational Spectral Studies

Sarah Susan Jolly — 2025-11-25

In this work we have focused our attention entirely on the bonding features of compounds of Bisglycine with all the hydrohalides, except Hydrogen astatide. On the basis of the quantum mechanical calculations in B3LYP/cc-PVTZ levels, the geometric parameters were calculated along with which infrared spectral analysis, Raman spectral analysis, and topological analysis were carried out. A detailed analysis on the nature of the hydrogen bonding using topological parameters, such as electronic charge density, Laplacian of electronic charge density, kinetic and potential energy density which were evaluated at bond critical points, have also been presented. In addition to employing several powerful computational methods like NBO, QTAIM and ELF, experimental and theoretical spectral analyses were also done to substantiate the study.

Microwave-assisted green synthesis of nickel nanoparticles using Tino-spora Cordifolia stem extract and its application as a photocatalyst

Sanjay Kumar Upadhyay — 2025-11-25

The synthesis of nanoparticles using environmental friendly methods has gained significant attention in recent years due to the growing concerns regarding the environmental impact of traditional synthesis techniques. Microwave-assisted green synthesis offers a promising solution by combining the advantages of microwave irradiation and green chemistry principles. The green approach utilized eco-friendly precursors and reducing agents, such as plant extracts and natural polymers, to minimize the use of hazardous materials and reduce waste generation. In this study, nickel nanoparticles are formed using Tinospora Cordifolia’s stem extract as a reducing agent and nickel nitrate hexahydrate as a reaction precursor. The UV analysis confirmed their formation in the wavelength range between 200 nm and 800 nm, and the maximum wavelength was observed at 365 nm with an absorbance of 0.865. The SEM image confirmed its topography with a large variation in the size, and its distribution varied in the range of 40-80 nm. Ni-NPs showed 41.34% degradation of methylene blue and 28.9% of methyl orange.

Synthesis, Characterization, In Silico and In Vitro Antimicrobial Evaluation of Some Quinoline Derivatives

Sunita Kumari — 2025-11-25

A series of quinoline derivatives (4a–4k) were synthesized and were tested to assess ADMET properties, docking behaviour, and antibacterial potential. A series of various quinoline derivatives were synthesized by simple and efficient three-component reaction using anilines, aromatic aldehydes and ethyl acetoacetate with acetonitrile as a solvent. The characterization of the synthesized compounds was done by IR spectra and NMR spectra. Compound 4d showed the highest binding affinity of (−8.4 kcal/mol). Strong interactions that involved key amino acids were also observed here. ADMET analysis revealed outstanding intestinal absorption and also CNS permeability. The antibacterial activity of synthesized quinoline derivatives was evaluated using the agar diffusion method against two Gram-positive and two Gram-negative bacteria, with ciprofloxacin as the standard. Compounds 4c, 4d, and 4j showed broad-spectrum activity, with 4c demonstrating the most consistent and potent inhibition, surpassing ciprofloxacin against B. subtilis and E. coli, making it a promising lead for further development. Two-way ANOVA analysis showed no statistically significant difference in antibacterial activity among the tested compounds (p = 0.891) or bacterial strains (p = 0.431), indicating a uniform response. However, Tukey’s HSD test confirmed no compound significantly outperformed ciprofloxacin.

Pseudorotaxanes, and Rotaxanes into the Chemistry Curriculum for Undergraduate Students, A Gateway to Modern Molecular Design

Saikat Santra — 2025-11-25

Design and synthesis of a 24-membered macrocyclic wheel (MC) based [2]rotaxane (ROT) with multiple functional groups are reported. Threading followed by capping strategy was used to form a mechanically interlocked structure. Initially, metal ion template [2]pseudorotaxane was formed via ternary complexations. Then, stoppering via click chemistry results [2]rotaxane. The interlocking nature was established by ESI-MS spectrometry and various 1D, 2D NMR studies. This concept also offers a valuable pedagogical framework for teaching and learning modern chemical design strategies and, the interpretation of various spectroscopic, and spectrometric data, extensive use of chem-draw software for undergraduate students. This article explores the design, synthesis and characterization of pseudorotaxane and rotaxane, importance of interlocked systems in the pedagogy at undergraduate level with the aim to deep understanding of modular synthesis and orthogonal reactivity.

Gentamicin Sulfate–Based Metal Complexes: Synthesis, Characterization and Antimicrobial Activity

Md. Zakir Sultan — 2025-11-25

Metal complexes of antibiotic have demonstrated significant effectiveness in inhibiting the growth or eradicating microorganisms. The harmful microbes are gradually developing resistance to modern antibiotics through a variety of cellular defense mechanisms. Consequently, pursuit of alternative drug molecules is essential in the fight against the resistant microorganisms. Researchers have been investigating for new drugs and methods to enhance the effectiveness of existing antibiotics through concentrating on antibiotic complexes that incorporate metal ions. The coordination of these metal ions has the potential to elevate the bioactivity of antibiotics. Reactions involving gentamicin sulfate and different metal salts have been employed to form gentamicin sulfate complexes with various metals. Several methods, such as Fourier-transform infrared (FTIR) spectroscopy, melting point measurements, and solubility evaluations were used to characterize the synthesized complex compounds. The antimicrobial efficacy of the complexes was evaluated against nine pathogenic bacteria and four fungal strains. Some of the complexes showed enhanced antibacterial and antifungal effects than the corresponding antimicrobial agent. Complexes formed by Gentamicin with strontium and with cobalt shows enhanced antibacterial activity against Staphylococcus aureus and Salmonella abony, respectively. Furthermore, the antifungal efficacy of Ni, Zn, Fe, and Mg complexes of gentamicin against Aspergillus fumigatus, as well as the Zn, Fe, and Mg complexes of gentamicin against Aspergillus niger, was increased.

The Synthesis, spectroscopical studies, DFT, ADMET, molecular docking analysis, antimalarial, antimicrobial activities of some E-imines and XRD structure of (E)-N-(2-bromobenzylidene)-2-(trifluoromethyl)benzenamine

Thirunarayanan G — 2025-11-25

Two series of aryl E-amines was synthesised through fly-ash:Bi₂O₃-SO₄^2- catalyzed aryl amine–aldehyde condensation under ultrasound-promoted, eco-friendly solvent conditions. The reaction afforded the target compounds with an excellent yield 80%. The synthesized imines were thoroughly characterized using elemental (micro) analysis, analytical techniques, and various spectroscopic methods. The molecular structure of N-(2-bromobenzylidene)-2-(trifluoromethyl)benzenamine was unambiguously confirmed through single-crystal X-ray diffraction spectrum. Density Functional Theory (DFT) computations were utilized to explore the optimized geometries, molecular electrostatic potential maps, and frontier molecular orbitals (FMOs) of the compounds. Mulliken charge distribution analysis was also conducted to gain insight into the electronic characteristics of the imines. Additionally, ADMET predictions provided an initial evaluation of their pharmacokinetic and pharmacodynamic profiles. Molecular docking studies were conducted to investigate protein–ligand interactions, revealing potential binding affinities within a target protein. The antimicrobial efficacy of the synthesized imines was further assessed through the Bauer-Kirby disk diffusion approach against a panel of bacterial and fungal strains. In vitro studies were conducted to evaluate the antimalarial potency of these imines against P. falciparum Thai strain using a protein-targeted microbial assay system.