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Item ANTI-OBESITY, ANTI-DIABETIC AND ANTI-INFLAMMATORY ACTIVITY OF CAMPONOTUS COMPRESSUS EXTRACT; IN VITRO AND IN-SILICO STUDIES(National Documentation Centre, 2023-12) Karthika, K; Yamuna, RBackground: In recent years, there has been a growing interest in the potential health benefits of insects, mainly ants, due to the, in them, presence of potential bioactive substances that can play a major role in therapeutic research. In the present study, the therapeutic potential of Camponotus compressus extract was studied, focusing on its bioactive compounds and their diverse applications. Methods: The anti-obesity, anti-diabetic, and anti-inflammatory activity of the C. compressus extract was assessed through various assays, i.e., its anti-obesity potential was determined by the pancreatic lipase inhibition assay, the anti-diabetic activity was analyzed using an α-amylase inhibition assay, whereas the anti-inflammatory activity was studied using a heat induced hemolysis and albumin denaturation inhibition assay. The extract’s mode of action was explored through in-silico studies, whereas ADMET properties were also evaluated. Results: In line with previous findings, the GC-MS analysis revealed 32 bioactive compounds, including some major constituents, such as the 2,3-dihydroxypropyl elaidate and lycoxanthin. The extract exhibited concentration-dependent anti-obesity effects and α-amylase inhibition, suggesting anti-diabetic potential. The anti-inflammatory properties of the extract were confirmed through heat-induced hemolysis and albumin denaturation inhibition assays. The in-silico studies revealed strong binding affinities with target proteins, whereas ADMET analysis supported drug-likeness. Conclusion: Based on our results, the C. compressus extract holds therapeutic promise that could potentially be useful against obesity, diabetes, and inflammation. The study provides insights into its mode of action, supporting its potential as a novel drug candidate.Item STRUCTURE AND REACTIVITY OF HALOGENATED GC PNA BASE PAIRS – A DFT APPROACH(Journal of Experimental Biology and Agricultural Sciences, 2023-11-30) Ranjithkumar, Rajamani; Indumathi, K; Srimathi, P; Praveena, G; Ling Shing, Wong; Sinouvassane, DjearamaneThe present study explored the structural and reactivity relationship of halogenated G-C PNA base pairs using density functional theory (DFT) calculations. The halogens such as F, Cl, and Br are substituted by replacing H atoms involved in H-bonds of the base pairs. All structures were optimized using the B3LYP/6-311++G** theory level, and positive frequencies confirmed their equilibrium states. To understand the structural variations of the considered halogenated systems, the bond distances of R─X, R─H, and X/H•••Y and the bond angles of R─X•••Y were analyzed. The obtained structural parameters and interaction energies are comparable with the previous theoretical reports. In addition, the interaction energies (Eint) and quantum molecular descriptors (QMD) are also calculated to understand the difference between halogenated PNA systems and their non-halogenated counterparts. In this study, the enhancement in the reactivity properties of halogenated PNA systems has been demonstrated, which indicates their improved responsive characteristics in various chemical reactions. Based on the available results, the halogenated PNA systems, carefully considering their substitutional position, facilitate better accommodation for the triplex formation of dsDNA/dsRNA. Therefore, it is concluded that the improved reactivity properties of halogenated PNA base pairs would make them potential candidates for various biological applications.Item FINITE-TIME DISSIPATIVITY OF DISCRETE TIME REPEATED SCALAR NONLINEAR SYSTEMS(ICIC Express Letters, 2023-12) Ganesan, ArthiThis paper mainly discusses the issue of finite-time boundedness and dissipativity of discrete-time repeated scalar nonlinear systems with time-varying delays. Finite-time analysis of system is an important issue which deals with the bound of system trajectories over a fixed finite-time interval. The aim is to design an appropriate observer such that the resulting error system is finite-time stable and strictly finite-time (Q, S, R) dissipative. Employing the linear matrix inequality (LMI) approach together with a novel Lyapunov-Krasovskii functional, the sufficient conditions for the discrete-time system with repeated scalar nonlinearities to be finite-time bounded and finite-time dissipative are derived. Finally, based on the LMI conditions, a numerical example with simulation is provided to verify the efficiency of the derived theoretical results.Item PALLADIUM-BASED CATALYTIC TREATMENT AND A RHIZOBACTERIAL-ASSISTED DETOXIFICATION FOR THE ENHANCED REMOVAL OF LINDANE(Nature Environment and Pollution Technology, 2023) Rachana, Sharma; Prabhu, ThangaduraiThis study aimed to assess the efficacy of a bimetallic system consisting of Mg0-Pd0 and the bacterium Acinetobacter sp. for the complete detoxification of lindane. Our results demonstrate that palladium immobilized on activated charcoal achieved a removal rate of >99% for 100 mg.L-1 of Lindane within 10 minutes, with the accumulation of trace amounts of intermediates. The reductive transformation of lindane followed 1st-order kinetics, with a calculated rate constant (kobs) of 0.77 min-1. The bimetallic system resulted in the formation of a non-toxic hydrocarbon as the end-product, indicating complete dehalogenation of lindane. Furthermore, Acinetobacter sp. effectively mineralized >98% of 100 mg.L-1 of Lindane after 26 h of cultivation without any accumulation of toxic metabolite(s) in the reaction medium, demonstrating the efficiency of the biological system. Integrating both chemical and biological systems could provide significant advantages for the treatment of lindane, reducing the treatment time and overall cost. This synergistic approach can significantly enhance the overall removal efficiency of lindane from contaminated soil and water.Item INVESTIGATION OF DIHYDROGEN BONDED INTERACTION IN X3CH⋅⋅⋅HNA, X2CH2⋅⋅⋅HNA (X = F, CL, AND BR) BINARY AND TERNARY COMPLEXES: A DFT AND DFT-D3 APPROACH(Springer Link, 2023) Parimala devi, Duraisamy; Prince Makarios Paul, S; Praveena, Gopalan; Jeba Beula, R; Abiram, AngamuthuA theoretical study was conducted to investigate the dihydrogen and alkali-halogen bonding in binary X3CH⋅⋅⋅HNa, X2CH2⋅⋅⋅HNa and ternary complexes 2(X3CH)⋅⋅⋅HNa, 2(X2CH2)⋅⋅⋅HNa (where X = F, Cl, Br). The computations were performed using the B3LYP method with different basis sets, namely pople’s (6-311++G**) and dunning type (aug-cc-pVDZ and aug-cc-pVTZ). Additionally, dispersion-corrected density functional theory calculations were carried out for all the structures. The interpretation of structural parameters through interaction energy revealed that Br3CH⋅⋅⋅HNa complex has the shortest binding distance with more interaction energy. The results illustrate that the H⋅⋅⋅H interaction is strengthened in the ternary complexes compared to binary. The vibrational analysis divulged that C–H and H–Na stretching frequencies are blue and red shifted upon dihydrogen bond formation. Moreover, natural bond orbital (NBO), quantum theory of atoms in molecule (QTAIM), non-covalent interaction (NCI)–reduced density gradient (RDG) analysis were carried out to understand the nature of intermolecular interactions, followed by the molecular electrostatic potential (MEP) analysis which confirm the existence of non-covalent interaction between C‒H and H–Na bonds.Item A COMPREHENSIVE REVIEW ON TAILORING FACTORS OF POROUS BISMUTH OXYHALIDE PHOTOCATALYSTS FOR WASTEWATER TREATMENT APPLICATION(Elsevier, 2023-11-25) Prasenjit, Kar; Govindasamy, Sathiyan; Vivekanandan, K E; Geetha, Venkatesan; Govindasamy, Siva; Ramesh, Subramani; Sabariswaran, KandasamyPhotocatalysis is a green, environmentally friendly approach for converting organic contaminants into harmless byproducts. Especially, Bismuth oxyhalides (BiOX, where X = Cl, Br and I) have emerged as promising photocatalysts for wastewater treatment due to their layered-by-layered structure, strong chemical stability and nontoxicity in compare to other metal oxides, which makes the photocatalyst advantageous for photocatalytic application.Item INVESTIGATING SIX TYPES OF BAMBOO CHARCOAL FOR ECO-FRIENDLY RENEWABLE ENERGY GENERATION(Springer Link, 2023-12-15) Thanpisit, Phuangchik; Paramasivam, Shanmugam; Sabariswaran, Kandasamy; Sirin, Bunnag; Supakorn, BoonyuenThe aim of this study was to investigate the physical and chemical properties of six types of bamboos: Kim sung (Bambusa beecheyana), Sang nuan (Dendrocalamus membranaceus Munro), Sang mon (D. sericeus Munro), Poe mae tawo (D. copelandii1), Man moo (D. copelandii2), and Ruak (Thyrsostachys siamensis) aged 1 year, 2 years, and 3 years, at culm. A torrefaction process was used to bring samples to a temperature of 340 °C. The residue was then ground into a fine powder, and the mass yield, energy yield, and physical and chemical composition were determined. The obtained mass yield and energy yield were 40.90–54.28% and 54.91–70.70%, respectively. The maximum heat value was at 1 year of culm age. D. membranaceus yielded the highest heat value at 24.36 Mj/kg and also had the lowest ash content of 4.97%. D. copelandii1 had the lowest moisture content of 1.72%. D. copelandii2 had the lowest volatile matter at 50.00%, and T. siamensis had the highest fixed carbon at 41.04%. At 2 years of culm age, D. membranaceus had the highest heat value of 23.80 Mj/kg, lowest ash content of 4.63%, and lowest moisture content of 1.12%. D. copelandii1 had the lowest volatile matter at 48.83%. T. siamensis had the highest fixed carbon, of 45.40%, at 3 years of culm age. T. siamensis had the highest heat value of 23.64 Mj/kg, the highest fixed carbon at 44.66%, and the lowest ash content at 5.86%. D. copelandii2 had the lowest moisture at 2.54% and also the lowest volatile matter at 42.03%. Our results suggest that D. membranaceus and T. siamensis are leading candidates as torrefied fuel sources.Item SYNTHESIS OF NOVEL LUMINESCENT CYCLOMETALLATED PLATINUM (IV) COMPLEXES WITH A QUINOLINE SCHIFF BASES LIGAND AND THEIR PHOTOPHYSICAL PROPERTIES(Taylor & Francis Online, 2023) Sathya Priyadarshini, G; Ramesh, Subramani; Elakkiya, S; Selvi, GopalThe synthesis, characterization, electro and photophysical properties of eight cyclometallated platinum (IV) complexes 6a–6d and 7a–7d derived from quinoline Schiff base ligands are reported. Spectral studies revealed that nonparticipation of nitrogen atom and participation of carbon atom of the quinoline ring in the bond formation through [NN′C] mode of coordination for complex 6, whereas [N S O] mode of coordination with octahedral geometry for complex 7. The absorption and emission spectra studied in acetonitrile medium at room temperature showed that the ligand charge transitions within the quinoline Schiff base ligands with Metal Ligand Charge Transfer (MLCT) character. The broad band appeared in the range of 460–502 nm is attributed to the higher emission intensities of cyclometallated platinum (IV) compounds. The HOMO, LUMO and energy gap of the synthesized complexes was found to be − 2.60 eV, −4.75 eV and 2.15 eV through Density Functional Theory (DFT).Item GAMMA IRRADIATION-INDUCED CHANGES IN THE STRUCTURAL, OPTICAL, ELECTRICAL AND RADIATION SHIELDING PROPERTIES OF LITHIUM BORATE GLASSES(Elsevier, 2023-01) Karthika, S; Marimuthu, K; Evangelin Teresa, P; Meena, R C; Sulania, ILithium borate glass with the chemical composition 25Li2O–75B2O3 (LBO) was prepared using the melt quenching technique. The changes in their structural, optical and electrical parameters due to gamma irradiation were investigated and its radiation shielding ability was discussed. The as-prepared glasses were transparent, colourless and inclusion free. The glasses were irradiated for 20, 40, 60, 80 and 100 kGy using a60Co gamma source having a dose rate of 2.906 kGy/h. As the radiation dose increases colour centres were formed in the LBO glass, for higher dosages the glasses turned black. The theoretical structural parameters such as density, optical basicity, ionicity, boron-boron separation, bond density, molar volume and oxygen packing density were calculated. The structural changes were carried out using x-ray diffraction confirming the amorphous nature even after a high dose of gamma irradiation. Gamma irradiation induces the formation of BO4. The bandgap decreases from 3.72 to 3.64 eV with an increase in the dose of gamma irradiation. The dielectric spectroscopy and A.C. conductivity mechanism of the glasses were analyzed. The activation energy of the glasses was calculated before and after gamma irradiation using the Arrhenius plot. High doses of gamma irradiation resulted in an increase in activation energy of LBO glasses which increases from 0.12 eV to 0.42 eV at 100 kHz frequency. The radiation shielding ability of the prepared glass samples was estimated using theoretical simulations by Phy-X/PSD software.Item MILD STEEL CORROSION INHIBITION IN 1 M HCL BY AN ALCOHOLIC EXTRACT OF SARGASSUM MUTICUM(Portugaliae Electrochimica Acta, 2023) Jeslina, V; Jone Kirubavathy, S; Abdulhameed, Al-Hashem; Rajendran, S; Joany, R M; Caslav, LacnjevacThe inhibitive effect of a seaweed (SM) alcoholic extract on MS corrosion immersed in 1 M HCl, for 30 min, was evaluated by the WL method and PPD technique. The protective film was investigated by the Vickers hardness test. WL revealed that 500 ppm SM offered 84 % IE against MS corrosion in 1 M HCl. The inhibitor molecules adsorption onto the metal surface obeyed Langmuir’s adsorption isotherm. The R2 value was very high (0.998). The PPD study showed that Ecorr slightly shifted to the anodic side. It was inferred that SM functions as a mixed type of corrosion inhibitor, since the shifts were relatively small. In SM presence, LPR value increased and Icorr decreased. Due to the blanket effect (formation of a protective film on the metallic surface, which was found to be a monolayer, blocking anodic and cathodic sites), the electrons transfer from the metal into the solution was blocked. Vickers hardness of the inhibited MS surface was lower than that of the polished one, but higher than that of the corroded one. The outcome of the study may be used in the pickling industry, where HCl is used to remove the rust from the metal surface, simultaneously not attacking it.