UV Vis Spectral Analysis Research Articles

Development and Evaluation of an Efficient Second Order Non-Linear Optical Single Crystal – 2-(3-Aminopyridinium-1-yl)-3-Carboxy-Proponate Monohydrate

A slow evaporation solution approach was used to create high-quality single crystals of 2-(3-aminopyridinium-1-yl)-3-carboxyproponate monohydrate (3ACPM). The single crystal X-ray diffraction was used to determine the crystal system and lattice characteristics. Software called Krystal Shaper was used to mimic the morphology of the 3ACPM. To evaluate the optical transmittance, UV-vis spectral analysis was used. The Nd:YAG laser was used to assess the laser-induced surface damage threshold (LISDT) of 3ACPM single crystal. The presence of second harmonic generation (SHG) was evaluated using the Kurtz-Perry powder method. Full Text: PDF References Y. Zhang, H. Li, B. Xi, Y. Che,vJ. Zheng, "Growth and characterization of l-histidine nitrate single crystal, a promising semiorganic NLO material", Mater. Chem. Phys. 108, 192 (2008), CrossRef S. Draguta, M.S. Fonari, A.E. Masunov, J. Zazueta, S. Sullivan, M.Y. Antipin, T.V. Timofeeva, "New acentric materials constructed from aminopyridines and 4-nitrophenol", Cryst. Eng. Comm. 15, 4700 (2013) CrossRef G. Peramaiyan, R. Mohan Kumar, "Nonlinear optical and laser damage threshold studies of an ammonium p-toluenesulfonate crystal", Appl. Phys. A 119, 707 (2015), CrossRef G.M. Corrales, D. Morales-Morales,S. Hernandez-Ortega, J.J. Campos-Gaxiolaa, A. Cruz Enrıquez, "2-(3-Aminopyridinium-1-yl)-3-carboxypropanoate monohydrate", Acta Cryst. E68, o853 (2012), CrossRef S.K. Kurtz, T.T. Perry, "A Powder Technique for the Evaluation of Nonlinear Optical Materials", J. Appl. Phys. 39, 3798 (1968), CrossRef S. Panchapakesan, K. Subramani, B.Srinivasan, "Growth, characterization and quantum chemical studies of an organic single crystal: 3-Aminopyridine 4-Nitrophenol for opto-electronic applications", J. Mater. Sci: Mater. Electron. 28, 5754 (2017), CrossRef

Spectroscopic, Quantum Chemical and Molecular Docking Studies on N-(9H-Purin-6-yl) Benzamide: A Potent Antimalarial Agent

This study presents a comprehensive analysis of N-(9H-purin-6-yl) Benzamide (NPB) using a combination of Density Functional Theory (DFT) calculations and experimental techniques. The molecular configuration of NPB was optimized using DFT/B3LYP method employing the 6-311++G (d,p) basis set. The fundamental frequencies were calculated and assigned, which agree well with the experimental results. The UV-Vis spectroscopic analyses, HOMO-LUMO energy gap assessment, Molecular Electrostatic Potential calculation, and Mulliken charge analysis, Fukui function calculation and Natural bond orbital analysis were performed for the NPB molecule. The UV-Visible spectral analysis, which predicts the transition of bonding and anti-bonding π-electrons from the purine ring to the aromatic ring of the NPB molecule. A smaller energy gap in the HOMO-LUMO analysis reveals that the NPB molecule is more reactive and Mulliken atomic charge distribution analysis indicates that the carbon atoms are highly influenced by their substituents. Natural Bond Orbital (NBO) analysis was employed to investigate the bonding within the NPB molecule. The Fukui function analysis indicates that the biological activity of the NPB molecule. In order to analyze the structure of NPB molecule, the thermodynamic properties in the temperature range 100–1000 K were obtained by thermodynamic analysis software SHERMO calculator. The molecular docking analysis was carried out for antimalarial proteins (5ZNC, 2BMA, 7E27, 7E26) using auto-docking simulations. This computational method confirms the bioactivity and drug-likeness parameters of the NPB molecule. The molecular docking results predicts the formation of hydrogen bonds between the ligand (NPB) and the protein receptors. Based on these findings, this study establishes that the distinctive methodology applied to identify NPB molecule as a potential candidate for an antimalarial drug designing, which is suitable for in vivo and in vitro investigations.

Evaluation of calf thymus DNA binding of newly synthesize five 9 [sbnd]O[sbnd] Imidazolyl alkyl berberine derivative: A comparative multi-spectroscopic and calorimetric study

DNA binding with small molecule plays an important role in the designing of various anticancer drugs with greater efficacy. The five 9-O-imidazolyl alkyl berberine derivatives (BI) of different chain length has been synthesized and fully characterized. The binding study of calf thymus DNA with these newly synthesized berberine derivative was performed using various biophysical techniques. The binding affinity of BI to calf thymus DNA increased with increasing the chain length. The binding constant value obtained from UV–Vis spectral analysis was 1.84x105for BI1, 2.01x105for BI2, 1.51 × 106 for BI3, 3.66 × 106 for BI4, 6.68 × 106. Partial intercalative binding with strong stabilization of the DNA helix was revealed from circular dichroism spectral study and viscosity measurement. From the ITC experiment it was revealed that the bindings of BI1, BI2, BI3, BI4 and BI5 to calf thymus DNA were favoured by a large positive favourable entropy and negative enthalpy change and the highest spontaneity found for BI5. With the increase in chain length the binding was driven by a stronger entropy term with a higher binding constant indicates involvement of hydrophobic force for all these interaction. High binding affinities of calf thymus DNA with berberine-imidazole derivatives might be helpful for new drug design.

Fabrication of Nickel/Zinc Oxide Nanocomposites from Citrus sinensis Extract Prompts Apoptosis Through Impeding JAK/STAT3 Signaling in Gastric Cancer.

In this study, we sought to fabricate nickel/zinc oxide nanocomposites utilizing Citrus sinensis (C. sinensis) peel extract (CS-Ni/ZnO NCs) and investigate their ability to impede the JAK/STAT3 signaling pathway in gastric cancer AGS cells. Different methods, including UV-Vis spectral analysis, FT-IR, XRD, FE-SEM, EDAX, DLS, and zeta potential, were used to characterize the fabricated CS-Ni/ZnO NCs. By measuring ROS, MMP, and apoptotic cell death using the appropriate fluorescence describing procedures, the anticancer potential of CS-Ni/ZnO NCs was examined against AGS cells. The synthesized CS-Ni/ZnO NCs displayed a rod structure with a diameter of 74.76 nm. The cytotoxicity assay showed that the CS-Ni/ZnO NCs diminished the viability of the AGS cells in a dosage-dependent manner. Results from the fluorescence probe assay showed that the CS-Ni/ZnO NCs caused apoptosis in AGS cells. JAK/STAT-3 over expressions thought to expand the transcriptional regulation of proliferation and anti-apoptosis. Hence, inhibition of JAK/STAT-3 expression is considered a crucial target for impeding the expansion of gastric cancer proliferation. The JAK/STAT3 signaling cascade was successfully blocked by CS-Ni/ZnO NCs treatment, which also started the apoptotic pathway in the AGS cells. The findings conclude that CS-Ni/ZnO NCs might serve as a promising chemo-preventive agent for treating GC.

Theoretical investigations on structural, spectral, NBO, NLO and topology exploration (AIM, ELF, LOL, RDG) of piperazine-2,5-dione oxalic acid monohydrate

The present work investigates the structural stability and nonlinear optical (NLO) activity of piperazine-2,5‑dione oxalic acid monohydrate (PDOAH) using quantum chemical computational techniques. The optimized molecular structure and vibrational wavenumbers of the PDOAH molecule are determined by density functional theory (DFT) with B3LYP/6–311G(d,p) basis set. The vibrational wavenumbers, IR intensities, Raman activities and their corresponding PED values are obtained and analysed. Natural bond orbital (NBO) analysis is carried out to determine inter and intramolecular charge transfer interaction, intermolecular hydrogen bonding and hyperconjugative interactions that stabilize the structure. The charge transfer interaction, electrophilic, nucleophilic and chemical reactivity sites are identified with the aid of molecular electrostatic potential (MEP) and frontier molecular orbital (FMO) analysis. The TD-DFT method is utilized in UV–Vis spectral analysis for the molecule in the water solvent. RDG and IRI analysis is performed to spot the van der Waals interaction and steric effect within the molecule. The Hirshfeld surface analysis is carried out to scrutinize the intermolecular interactions. The nonlinear optical (NLO) parameters of PDOAH are evaluated through DFT calculation and compared with that of urea.

DNA binding, cleavage and anticancer activity of a Zn(II)-Cu(II) hetero-dinuclear carbohydrazone complex containing the secondary ligand 1,10-phenanthroline

A hetero di-nuclear complex [Zn(o-phen)LCu(OAc)] (1) (H3L = o-HOC6H4CH = NNH)2C = O, o-phen = 1,10-phenanthroline) exhibited intercalative DNA binding (Kb = 1.03 × 105 M−1) as revealed from UV–Vis spectral analysis as well as viscosity study and further supported by molecular docking study of 1 with DNA. The apparentbinding constant (Kapp = 21.78 × 105 M−1) obtained from ethidium bromide (EB) displacement assay using fluorescence spectral study further confirmed the efficient binding ability of the complex to DNA. The complex displayed both oxidative as well as hydrolytic DNA cleavage activity. Quantitative hydrolytic cleavage results suggested significant nuclease activity against PUC19 plasmid DNA. Oxidative DNA cleavage experiments done with ROS (reactive oxygen species) scavengers showed the involvement of •OH in the cleavage mechanism. Anticancer activity of 1 was tested by evaluating the cytotoxicity of the complex towards cervical cancer HeLa, cisplatin resistant breast cancer MDA-MB-231 and epidermoid carcinoma A431 cells. IC50 values (11.08 ± 1.1 µM for HeLa, 2.75 ± 0.16 µM for MDA-MB-231 and 1.38 ± 0.07 µM for A431 cells) revealed significant cell death in all three cell lines. Nuclear staining using AO/PI and Hoechst 33,342 suggested cell death occurred due to apoptosis in these cancer cells. 1 induced high level of ROS in HeLa cells. It also caused G2/M phase arrest in HeLa cells as revealed from cell cycle analysis.

Phytochemical screening and Gas chromatography-mass spectrometry analysis on Ischaemumpilosum (Kleinex Willd.)

Ischaemumpilosum (Kleinex Willd.) a weed among the grass is reported for ethno-medicinal practices for treatment of various treatments for human and domestic animals. The current work deals with phytochemical analysis in different parts of plants to find out bioactive compounds. The first-time reported results onI. pilosumreveal the significant phytochemicals by using preliminary phytochemical analysis, UV Visible spectral technique, FTIR analysis and GC-MS analysis. The preliminary phytochemical test confirms the presence of alkaloids, anthraquinone, cardiac glycosides, coumarins, flavonoids, glycosides, phenols, reducing sugars, saponins, steroids, tannin and triterpenes in Ischaemumpilosum.UV Visible spectra and FTIR gives the ranges of absorptions and functional group like Carboxylic acids (O-H) at 2956,92 cm-1, Alkanes (O-H) at 2849,89 cm-1, Aldehydes (C=O) at 1735,92 cm-1, Aromatic Rings (C=C) at 1462,95 cm-1, Alkanes (C-H) at 1377,97 cm-1, Esters (C-O) 1166,95 cm-1and Phenyl Ring (C-H) 758,97 cm-1. The GC-MS analysis related twenty-one compounds like Phenol, 4-bis (1,1-dimethylethyl), Pentanoic acid, 5-hydroxy, 2,4-di-t-butylphenyl esters, E-15-Heptadecenal, 1-Hexadecanol, n-Hexadecanoic acid, l (+)-Ascorbic acid 2,6-dihexadecanoate, Palmitic anhydride, Cycloeicosane, Cis-13-Octadecenoic acid and Triacontane from Ischaemumpilosumleaves extract.

Nucleation kinetics and optical properties of a novel single crystal: L-Arginium Tiglate

The determination of solubility, induction period (IP), metastable zone width (MSZW) and interfacial energy (IFE) for the crystal L-Arginium Tiglate (LAT) was studied using the aqueous solution. The LAT crystal's solubility was examined at four different temperatures. The crystal's crystallographic characteristics were identified, and it was discovered that the crystal is located in the orthorhombic system. The LAT crystal's UV–Vis spectral analysis showed that the crystal has cut-off wavelength in the UV region leaving the visible region transparent. The second and third-order nonlinear calculations reveals that the L-Arginium Tiglate (LAT) crystal is agood fit for optical applications.

Biosorption of Corafix Yellow GD3R using Halimeda gracilis and its Toxicological Assessments

The elimination of CYGDR3 with H. gracilis was performed under in vitro conditions. Optimization of process variables affecting the adsorption capacity of CYGD3R including dye concentrations, biosorbent concentrations, pH, incubation time and temperature were performed to assess the well suited optimal conditions for the extreme removal of dye. By calculating the kinetics and thermodynamics, the mechanism and feasibility of adsorption process was evaluated. The elution of the dye from the biosorbent was recorded in terms of desorption percentage using different eluents. The treated dye solution was assessed to test its toxicity against green gram seedlings and selected microbes. The results revealed that maximum dye removal (88%) was recorded at pH 6 in the medium amended with 300mg/L of dye with 200mg/L of biosorbent at 25oC within 72hrs of incubation. Moreover application of H.gracilis for CYGDR3 removal confirmed the process of biosorption strongly comply the pseudo-second order kinetic model assisted through chemisorption. The adsorption remained endothermal, feasible and spontaneous as evident from thermodynamic study. Desorption using the eluent 0.1N HNO3 revealed 60% recovery of the dye from the biosorbent in the first cycle and a decrease was noted in further cycle. The process of dye decolorization by H.gracilis was confirmed by UV-Visible spectral analysis. The phytotoxicity study revealed significant growth on green gram seedlings grown with CYGDR3 treated solution, thereby proving its non-hazardous nature. Absence of inhibition of zone in the CYGDR3 treated solution proves its non-toxicity towards microbes. Thus, biosorption using H. gracilis proves to be a sustainable strategy for dye removal from waste water through ecofriendly approach.

Micellization of a cationic and an anionic surfactant in the presence of diphenylcarbazide in aqueous media and the effect of micelle surface charge on the complexation of the solubilised ligand with metal ions

ABSTRACT In the present study, we carried out conductometric and surface tension analyses to report the critical micelle concentration (CMC) of tetradecyltrimethyl ammonium bromide (TTAB) and sodium dodecyl sulphate (SDS) as a function of the concentration of a diphenylcarbazide (DPC). It is found that the micellization of TTAB becomes unfavourable while that of SDS becomes favourable in the presence of DPC. This indicates a substantial difference in the mutual interaction of the sparingly soluble ligand with the cationic and the anionic surfactants. The complexation ability of the solubilised DPC with hydrated Zn(II) and Cd(II) ions at varying concentrations of the cationic and anionic surfactants was studied by UV–Vis spectral analyses. With increasing the concentration of both surfactants up to their respective CMC values, the absorbance of the metal–DPC complex increases. However, the absorbance of the complex in TTAB micelles sharply decreases, showing almost zero values beyond the CMC, but that in SDS remains almost steady with increasing the concentration of the surfactant, as evidenced from the visible spectra.

Rationally designed C3N4/ TiO2 (anatase/brookite) heterojunction for enhanced photocatalytic hydrogen generation under visible light

In this study, C3N4 was prepared using the polycondensation method, and TiO2 (ansate/Brookite) was synthesized using the solvothermal method. These materials were subsequently utilized to prepare C3N4/TiO2 heterojunction materials via the photoanchoring method, with the aim of improving photocatalytic hydrogen production. The physical, chemical, and optical properties of the composites were investigated to verify the formation of heterojunctions, as well as to assess the impact of varying levels of C3N4 content (1%, 5%, and 10%) in the C3N4/TiO2 composite on hydrogen production. Notably, the composite with 5% C3N4 demonstrated superior photocatalytic hydrogen production (approximately 692 μmol h-1 g-1), and the underlying reasons were elucidated using photoelectrochemical characterization. To establish the band alignment of C3N4 and TiO2 before and after contact, a comprehensive array of techniques was employed, encompassing Kelvin force microscopy to acquire work functions, UV–Vis spectral analysis to ascertain band gaps, XPS valence spectra to identify the Valence Band Maxima, and the Kraut method to calculate Band Offsets. These analyses revealed that the formation of the heterojunction is staggered in nature. Finally, utilization of ESR analysis has conclusively verified that the charge transfer mechanism inherent in the C3N4/TiO2 heterojunction adheres to the Z-scheme.

Meta-genome analysis of a newly enriched azo dyes detoxification halo-thermophilic bacterial consortium

Treating textile wastewaters were always inhibited by its higher salt concentration and temperature. In this study, a halo-thermophilic bacterial consortium YM was enriched with ability to decolorize acid brilliant scarlet GR (ABS) at 55 °C and 10% salinity. Under optimum conditions of pH (8), temperature (55 °C), and salinity (10%), YM decolorized 97% of ABS under anaerobic conditions. Alteribacillus was identified to be the dominant genus in consortium YM. Consortium YM showed significant decolorization ability under a wide range of salinity (1%–10%), pH (7–9) and temperature (45 °C–60 °C). The degradation pathway of ABS was proposed by the combination of UV–vis spectral analysis, Fourier transform infrared (FTIR), gas chromatography mass spectrometric (GC-MS), and metagenomic analysis. Azoreductase, which was an important enzyme in decolorization process, was identified with great variation in the genome of consortium YM. Meanwhile, the metabolic intermediates after decolorization was identified with low biotoxicity by phytotoxicity tests. This study first identified that Alterbacillus play an important role in azo dye decolorization and degradation process under halo-thermophlic conditions and provided significant knowledge for azo dye decolorization and degradation process.

Structural, electronic features, photoluminescence property, antimicrobial activity and spectral properties of 5-bromosalicylaldehyde derivative

Infrared, ultraviolet, fluorescence, and NMR spectroscopy were used to characterize the synthesiszd Schiff base. Theoretically, this work is investigated with the DFT/B3LYP/cc-pVDZ. The DFT was applied in order determine the size, shape, and structure of the molecule. The Multiwfn-3.8 was used for topological studies, like ELF, LOL, ALIE, and RDG (non-covalent interaction). The TD-SCF method was used for theoretical UV–Visible spectral analysis. Two different peaks are presented in fluorescence spectra such as 498 nm and 646 nm. The HOMO-LUMO, MEP, MPA, NPA, NBO and NLO were all calculated with the same basis set level. The NBO analysis identify the inter and intra molecular bond properties. The Swiss ADMET online toll used for titled compound pharmacological properties. Antimicrobial activity shows titled compound moderate activity, when compared to standard. In docking study, the titled compound has highest binding affinity score.

Green Synthesis of Magnetic Nanoparticles from Oldenlandia diffusa: Characterization and Therapeutic Activities

This study investigated green synthesis of magnetic nanoparticles (MNP) using Oldenlandia diffusa, its cauterization, and therapeutic propertieson liver cancer cells via an in-vitro approach. Anti-cancer, anti-oxidant, and anti-diabetic properties of MNP were evaluated. Synthesis of MNP was confirmed via UV-visible spectroscopy. Oldenlandia diffusa MNP (20–40 nm) showed absorption peak at 327 nm in UV-visible, XRD, EDX and FTIR spectral analysis. MNP were monoclinic, and rhombohedral with two stretching peaks at 646 cm−1, and 1098 cm−1 confirming Fe–O–Fe mode and Fe = O due to the iron element. IC50 values for MNP (IC50 74 μg/ml & 58 μg/ml) using DPPH and ABTS methods were high as compared to aqueous leaf extract of Oldenlandia diffusa confirming anti-oxidant properties. MNP exhibited α-amylase inhibitory activity with maximum inhibition of 82.17±0.82 μg/ml for α-glucosidase inhibitory action of 84.82±0.89 μg/ml. MNP showed dose-dependant in-vitro tumor suppression activity against HepG2 cells (16.08% at 150 μg/ml and 28.31% at 150 μg/ml). MNP also demonstrated anti-leishmanial activity at 400 g/ml (74.26±0.82 g/ml for promastigotes and 69.40±0.69 μg/ml for amastigotes). Oldenlandia diffusa actively bonded with magnetic Fe-nanoparticles and suppressed the growth of HepG2 cells. It demonstrated anti-cancer, antioxidant, anti-leishmanaland anti-diabetic activities. Thus, Oldenlandia diffusa is a potential anti-cancer therapeutic drug for liver cancer.

Influence of tyrosine, glutamic acid and tryptophan amino acids on optical and thermal properties of KH2PO4 crystal

The present study aims to report the influence of Tyrosine, Glutamic acid and Tryptophan amino acids on optical and thermal properties of potassium dihydrogen phosphate (KDP) by growing single crystals, through slow evaporation method. Powder crystal XRD studies confirm their structure as that of KDP. The grown crystals have been tested by FTIR to confirm presence of functional groups. The enhancement of optical properties of pure KH2PO4 due to doping with Tyrosine, Glutamic acid and Tryptophan has been precisely examined by UV–visible spectral analysis within the wavelength range of 200–800 nm. UV–visible spectral analysis is also used to evaluate the band gap, refractive index, extinction coefficient, optical conductivity and electrical conductivity of pure and doped KDP crystals. Thermal properties of grown crystal are analysed by Thermogravimetric Analysis (TGA) and Differential Scanning Calorimetry (DSC).

Encapsulation of heavy metal ions via adsorption using cellulose/ZnO composite: First principles approach

The primary goal of the current research is to describe an effective and eco-friendly adsorbent for the removal of aquatic micropollutants. The design of the cellulose-modified zinc oxide (ZnO) nanocomposite was successfully carried out by density functional calculations. The proposed structures of the constituent and composite materials were confirmed using formation energy (Ef), frontier orbitals, band gaps (Egap), density of state (DOS) plots, natural bond orbitals (NBO), and UV–Vis spectral analysis. The cellulose/(ZnO)12 composite was further used for the adsorption of different heavy metal ions such as Hg(II), Pb(II), Cd(II), Ni(II), and As(III) through calculation of electronic and optical properties. The values of the adsorption energy (Eads) show that the As(III) interacted better with the composite in both phases, i.e., gas (−806.98 kcal/mol) and aqueous (−491.66 kcal/mol). The analysis of frontier molecular orbital data exhibited a decrease in the Egap of composite@metal ion complexes. The high negative value of the solvation energies (ΔEsol) indicates the suitability of composite@metal ions in an aqueous environment. The nature of interactions between metal ions and the composite unit is analyzed by noncovalent interactions (NCI) and the quantum theory of atoms in molecules (QTAIM). The theoretical results of the present study show the feasibility of the cellulose/(ZnO)12 composite for the removal of heavy metal ions and provide useful information to experimentalists to treat contaminated water.

Catalytic Degradation of Triphenylmethane Dyes with an Iron Porphyrin Complex as a Cytochrome P450 Model.

The organic dyes used in printing and dyeing wastewater have complex components, diverse structures and strong chemical stability, which make them not suitable for treatment and difficult to degrade in the environment. Porphyrins are macromolecules with 18 π electrons formed by four pyrrole molecules connected with a methylene bridge that has a stable structure. Porphyrin combines with iron to form an active intermediate with a structure similar to the cytochrome P450 enzyme, so they are widely used in the biomimetic field. In the current study, 5,10,15,20-tetra (4-carboxyphenyl) porphine ferric chloride (III) (Fe(III)TCPP) was used as a catalyst and iodosobenzene was used as an oxidant to explore the catalytic degradation of triphenylmethane dyes, such as rhodamine B (RhB) and malachite green (MG). The results of UV-Vis spectral analysis have shown that the conversion rate of the rhodamine B was over 90% when the amount of Fe(III)TCPP was 0.027 mM and the amount of iodosobenzene was eight equivalents. When the catalyst was 0.00681 mM and the amount of the oxidant was five equivalents, the conversion rate of the malachite green reached over 95%. This work provides a feasible method for the degradation of triphenylmethane dyes.

Antioxidant, photo-catalytic activities of biogenic Cu-Ni nano-composite using Terminalia chebula extract

Copper-nickel (Cu-Ni) Bimetallic nanoparticless have been synthesized in an eco-friendly manner using an aqueous extract of the polyphenol-rich Terminalia chebula fruit. The UV–Visible spectral analysis showed that a characteristic peak at λ max 530 nm which confirms the formation of Copper-Nickel (Cu-Ni) Bimetallic nanoparticles and that it was monodisperse. The FTIR and EDX studies revealed that polyphenols in the aqueous extract of Terminalia chebula were utilized for producing the Cu-Ni Bimetallic nanoparticles. The XRD studies confirmed the resultant Copper-Nickel (Cu-Ni) compound was FCC. The sphere shape was confirmed by TEM analysis, with an average size of 20.6 nm. The objective of this study was to evaluate the photocatalytic and antioxidant properties of the biosynthesized Copper-Nickel (Cu-Ni) Bimetallic nanoparticles. Both Congo red dye and Eosin-Y are known to cause cancer. They were broken down by a catalyst in 30 and 60 min, respectively, and their degradation was found to follow first-order dynamics. Maximum antioxidant activity against DPPH was observed at 150 µg/ml, with an EC50 of 78.51 and an EC90 of 65.01 µg/ml.

Green Synthesis and Characterization of Magnesium Oxide Nanoparticles from Leaf Extracts of Amaranthus retroflexus and Azadirachta indica

Among plant extracts, neem leaf extract was found effective for successful synthesis of MgO nanoparticles. The main phytochemicals present in neem leaf extract acts as reducing and capping agents for synthesis of MgO nanoparticles. The bio reduced MgO nanoparticles were characterized by using surface plasmon resonance analysis (UV–Vis spectroscopy), particle size and distribution analysis (PSA), surface morphology analysis (SEM) and elemental distribution analysis (EDX). The UV–Vis spectral analysis confirmed that the maximum absorption at 279 nm range corresponds to the intrinsic band gap of MgO nanoparticles. Particle size analyzer confirmed synthesized particles are of nanoscale i.e., 48.1 nm. SEM images confirmed synthesized nanoparticles were found to be relatively oval shaped and EDX confirmed peak is of MgO nanoparticles. This is a simple and effective method which could be an alternative for chemical and physical methods for the large-scale production of MgO nanoparticles.

Experimental and theoretical vibrational spectral Investigations, structural conformations, DFT estimations and docking studies of antibacterial drug Nitrilotriaceticacid

Nitrilotriaceticacid (NTA) was utilised without additional purification after being bought from Sigma Aldrich Chemical Company in powdered form with 99% purity. Density Functional Theory calculations at B3LYP with a 6-311++G (d,p) level were performed to gain knowledge of molecule geometries, harmonic vibrational spectra, and molecular docking analysis. Vibrational spectral investigations have been carried out with the aid of Normal Coordinate Analysis on the basis of potential energy distribution (PED) of each mode, which helps us to attain a quantitative as well as qualitative analysis of IR and Raman spectra followed by empirical scaled quantum mechanical force field methodology. Natural bond orbital analysis, Fukui analysis, RDG analysis, and Mulliken’s net charges have also been predicted. FMO's energy gap predicts the occurrence of charge transport within molecule. UV–Visible spectral analyses of NTA have been examined by experimental and theoretical calculations. By mapping electron density isosurface with an electrostatic potential surface (ESP), information about the size, shape, charge density distribution, and site of chemical reactivity of the molecules has been acquired. ELF and LOL maps portrayed topological aspects of NTA which also have been depicted. Hyperpolarizability values are in good agreement revealing that these compounds could be employed in electro optical applications. Antibacterial activity reveals that NTA have been found to exhibit antibacterial effects. Docking simulation has been carried out for the optimized ligand molecule to identify binding energy and coupling with protein molecule. NTA molecule underwent a drug likeness test utilising Lipinski's criterion, and using ADMET contour, the molecule is recommended for inclusion in pharmaceuticals.