http://nopr.niscpr.res.in/handle/123456789/66781 2026-10-10T17:47:34Z http://nopr.niscpr.res.in/handle/123456789/66790 Title: Studies on acoustical parameters, thermodynamical properties and theoretical evaluation of morpholine with ortho xylene in isopropanol at 303K, 308K and 313K using ultrasonic sound Authors: S Syed Ibrahim, P; Geetha, Y; Edward Jeyakumar, J Abstract: 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 (Lf), free volume (Vf), internal pressure (πi), cohesive energy (CE), Lenard Jones Potential (LJP) and viscous relaxation time (r) have been calculated and their importance are discussed. Formation constant (K) values of the compounds have been determined by using a modified Bhat equation. The thermodynamical parameters have also been computed and the complexes are thermodynamically stable as noticed from their free energy of formation values. The theoretical values of ultrasonic velocity have been calculated at respective temperatures using the Nomoto’s relation (UNOM), Impedance relation (UIMP), Ideal mixing relation (UIMR) and Junjie’s relation (UJUN) and these values are further confirmed by Chi-Square test analysis. The molecular interaction parameter has been calculated by using the experimental and theoretical ultrasonic velocity values. Page(s): 1015-1021 2025-11-01T00:00:00Z http://nopr.niscpr.res.in/handle/123456789/66789 Title: Synthesis, DFT studies, antimicrobial, radical scavenging activity, and QSAR studies of 3-((E)-((pyridin-2-yl)methyl imino)methyl)-4H-chromen-4-one Authors: Satyanarayana, Kandala; Suneetha, Koppu; Alivelu, Munagala; Kavitha, Natte Abstract: The 3-((E)-((pyridin-2-yl) methyl imino) methyl)-4H-chromen-4-one (PMMC) chromone derivative has been synthesized, characterized by FT-IR, 1H NMR, and mass spectrometry. Molecular properties have been 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 have also been deliberated by natural bond orbital (NBO) analysis. The nonlinear optical (NLO) value is 1224.5707×10–30 esu, which helps to find the potential of PMMC as a good NLO candidate. Molecular electrostatic potential (MEP) surface and EHOMO-ELUMO 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 has been examined for activity against two gram-positive bacteria such as Staphylococcus aureus and Bacillus subtilis and two gram-negative bacteria such as Klebsiella pneumoniae and Escherichia coli. It has also been tested for anti-fungal activity and radical scavenging effect. Page(s): 1022-1037 2025-11-01T00:00:00Z http://nopr.niscpr.res.in/handle/123456789/66788 Title: Computational investigation of the antioxidant activity of sesamol and its ortho-amino derivatives in polar and nonpolar environments: Quantum chemical, molecular docking and drug likeness studies Authors: Djazia Larbaoui, Fatiha; Mohamed Mekelleche, Sidi; Bellifa, Khadidja Abstract: The natural sesamol, present in the seeds and oil of sesame, has attracted considerable interest for its powerful antioxidant properties. Its ability to neutralise 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 an effective protector 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 has been investigated at the SMD//M06-2X/6-311+G(d,p) computational level. The calculations have been performed in the gas phase and in nonpolar (toluene) and polar (ethanol and water) solvents. The main mechanisms, namely, HAT, SPLET and SET-PT have been thoroughly investigated and analysed. The obtained results put in evidence that HAT and SPLET are the thermodynamically favoured mechanisms in non-polar and polar media respectively, while SET-PT is found to be a disfavoured 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 has also been 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 drug likeness properties and could be considered as good radical scavengers. Page(s): 1038-1048 2025-11-01T00:00:00Z http://nopr.niscpr.res.in/handle/123456789/66787 Title: Exploring the hydrogen bonding features and electron localisation of molecules of bisglycine with HX ( X = Br, Cl, I, F) using quantum chemical computations, AIM and ELF analysis along with vibrational spectral studies Authors: Susan Jollya, Sarah; A R, Twinkle; B S, Arunsasi; R, Reshma Abstract: 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 have been calculated along with infrared spectral analysis. Raman spectral analysis and topological analysis have also been 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 have been 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 havealso been done to substantiate the study. Page(s): 1049-1058 2025-11-01T00:00:00Z