Investigation on molecular and biomolecular spectroscopy of the novel 2BCA molecule to analyse its biological activities and binding interaction with nipah viral protein.

The molecule of 2-Biphenyl Carboxylic Acid (2BCA), which contains peculiar features, was explored making use of density functional theory (DFT) and experimental approaches in the area of quantum computational research. The optimised structure, atomic charges, vibrational frequencies, electrical properties, electrostatic potential surface (ESP), natural bond orbital analysis and potential energy surface (PES) were obtained applying the B3LYP approach with the 6-311++ G (d,p) basis set.. The 2BCA molecule was examined for possible conformers using a PES scan. The methods applied for spectral analyses included FT-IR, FT-RAMAN, NMR, and UV-Vis results. Vibrational frequencies for all typical modes of vibration were found using the Potential Energy Distribution (PED) data. The UV-Vis spectrum was simulated using the TD-DFT technique, which is also seen empirically. The Gauge-Invariant Atomic Orbital (GIAO) approach was employed to model and study the 13C and 1H NMR spectra of the 2BCA molecule in a CDCL3 solution. The spectra were then exploited experimentally to establish their chemical shifts. To predict the donor and acceptor interaction, the NBO analysis was used. The electrostatic potential surface was employed to anticipate the locations of nucleophilic and electrophilic sites. Hirshfeld surfaces and their related fingerprint plots are exploited for the investigation of intermolecular interactions. Reduced Density Gradient (RDG) helps to measure and illustrate electron correlation effects, offering precise insights into chemical bonding, reactivity, and the electronic structure of 2BCA. According to Lipinski and Veber's drug similarity criteria, 2BCA exhibits the typical physicochemical and pharmacokinetic properties that make it a potential oral pharmaceutical candidate. According to the findings of a molecular docking study, the 2BCA molecule has promise as a treatment agent for the Nipah virus (PDB ID: 6 EB9), which causes severe respiratory and neurological symptoms in humans.

Synthesis, growth, optical, mechanical, thermal, dielectric, and SHG properties of Triethylaminium picrate (TEAP) single crystal for nonlinear optical applications.

Triethylaminium picrate (TEAP) crystals were grown using the slow evaporation solution growth method at ambient (35 °C) temperature. Salt was synthesized from Picric acid, and Triethylamine and methanol was used as solvents. The solution was mixed at a 1:1 ratio and evaporated slowly, produced yellow colour single crystal of TEAP with an average dimension of 19 × 8 × 5 mm3. The structure of the compound was determined by single-crystal X-ray diffraction (SCXRD) study, which confirms that the crystal is belongs to Orthorhombic crystal system, and its crystallinity was confirmed by the Bragg peak in the powder X-ray diffraction pattern. The superamolecular characteristic of the TEAP was confirmed by the Hirshfield analysis. CHN elemental analysis confirmed the stoichiometry and chemical composition of the synthesized complex salts. FT-IR and Polarized Raman spectral analyses confirmed the presence of different functional groups in the complex. UV-vis-NIR study identified the optical transmission window and the lower (TEAP) cut-off wavelength. Vickers' microhardness analysis determined the mechanical stability of the grown crystal. Studies of dielectric and AC conductivity were analyzed as a function of frequency. The thermogravimetry (TG) and differential thermal analysis (DTA) techniques were used to investigate the thermal behaviour of the material. The Kurtz-Perry powder technique was used to analyze the crystal's nonlinear optical properties (NLO) and found that its SHG efficiency was 1.5 times higher than that of potassium dihydrogen phosphate (KDP). The results from the obtained characterizations conclude that the TEAP crystal could be useful for NLO applications.

Synthesis, growth, optical, mechanical, thermal, dielectric and third order nonlinear optical properties of cyclohexylamine derivative single crystals.

The materials of Cyclohexylamine with 1,5-naphthalenedisulfonic acid and 3,5-dinitrosalicylic acid were used to synthesize the bis(cyclohexylammonium)-1,5-naphthalenedisulfonate (CA15NS) and bis(cyclohexylammonium)-3,5-dinitrosalicylate (CA35NS) compounds and single crystals of these compounds were grown successfully by low temperature solution growth technique. Crystal systems of the samples were identified for both the samples of CA15NS and CA35NS by the obtained unit cell parameters of the grown crystals which is determined by single crystal X-ray diffraction (SCXRD) analysis, the crystals of CA15NS and CA35NS are crystallized in monoclinic crystal structures. The powder X-ray diffraction (PXRD) analysis also was carried out for the title samples. The formations of the charge-transfer functional groups and the modes of vibrations of CA15NS and CA35NS have been confirmed by FT-IR and FT-Raman spectral analyses. The UV-Vis-NIR spectrum was carried out to find the optical behavior of the prepared crystals. The crystal of CA15NS has 232 nm and CA35NS has 207 nm as cut-off wavelength. The influences of mechanical and dielectric behavior in the crystals of CA15NS and CA35NS were investigated by means of Vickers microhardness test and dielectric study, respectively. By the thermo gravimetric analyses, the stability of the materials have been estimated for the title samples. Third order nonlinear optical study has also been studied by Z-scan technique.

Phyto mediated biogenic synthesis of silver nanoparticles using leaf extract of Andrographis echioides and its bio-efficacy on anticancer and antibacterial activities.

The present study reveals the efficiency of Andrographis echioides for green synthesis of silver nanoparticles (AgNPs). The leaf aqueous extract of A. echioides was used for the synthesis of AgNPs and they were characterized by UV-visible, High Resonance Scanning Electron Microscope (HRSEM), Energy-Dispersive X-ray Spectroscopy (EDX), Atomic Force Microscope (AFM), X-ray Diffraction (XRD) and Fourier Transform Infrared Spectroscopy (FTIR) analysis. The toxicity of AgNPs was evaluated by using MTT assay. Our present study showed that biosynthesized AgNPs inhibited proliferation of human breast adenocarcinoma cancer cell line (MCF-7) with 31.5 µg/mL at 24h incubation. Results suggest that AgNPs may exert its anticancer activity on MCF-7 cell line by suppressing its growth. The silver nanoparticles was studied against Gram positive and Gram negative bacteria. The highest antibacterial activity was found against Escherichia coli (28 mm) and Staphylococcus aureus (23 mm) respectively.

Seasonal Variation of Groundwater Quality in Erode District, Tamil Nadu, India.

In recent years, the recurring environmental issues regarding hazardous waste, global climate change, stratospheric ozone depletion, groundwater contamination, disaster mitigation and removal of pollutant have become the focus of environmental attention. In the management of water resources, quality of water is just as important as its quantity. In order to assess the quality and/or suitability of groundwater for drinking and irrigation in Erode District, 144 water samples each in post-monsoon and pre-monsoon during the year 2007 were collected and analyzed for various parameters. These parameters were compared with IS: 10500-1991 drinking water standards. Out of 144 samples, 29 samples exceeded the permissible limit for both the monsoons, 71 samples were within the permissible limit for both the monsoons and the remaining samples exceeded the permissible limit for any one of the monsoon. During both monsoons, except some samples, most of the samples were suitable for drinking and irrigation.

Hydrogeochemical studies of groundwater in Salem District, Tamil Nadu (India).

Salem is one of the industrial, agricultural and mineral deposit based district in Tamil Nadu. In this paper, an attempt is made to assess the quality of groundwater in this district, during the month of May 2007 (pre-monsoon). The government of Tamil Nadu has divided the district into twenty blocks. Sixty six samples were collected covering all the blocks of the district except Yercaud which is a structural hill. The collected samples were tested for the following parameters: electrical conductivity, turbidity, pH, total hardness, iron, chlorides, total dissolved solids, calcium, magnesium, potassium, manganese, sulphate, nitrate, nitrite and total alkalinity. The test results were interpreted using IS 10500-1991, statistical methods, SAR, USSL classification and Piper's trilinear diagram. Based on the interpretation it is concluded that the study area is mostly influenced by the presence of electrical conductivity, total dissolved solids, total hardness, chloride and total alkalinity whereas the other minerals and salts play a minor role.