Quantum chemical calculation, performance of selective antimicrobial activity using molecular docking analysis, RDG and experimental (FT-IR, FT-Raman) investigation of 4-[{2-[3-(4-chlorophenyl)-5-(4-propan-2-yl) phenyl)-4, 5-dihydro- 1H- pyrazol-1-yl]-4-oxo-1, 3- thiazol-5(4H)-ylidene} methyl] benzonitrile.

The research received a great deal of worldwide attention due to the nature of interpretation before the experimental process. Based on the systematic process the structure of thiazole -pyrazole compound 4-[{2-[3-(4-chlorophenyl)-5-(4-propan-2-yl) phenyl)-4, 5-dihydro- 1H- pyrazol-1-yl]-4-oxo-1, 3- thiazol-5(4H)-ylidene} methyl] benzonitrile [CPTBN] was investigated. In the first level, the spectral statistics on experimental FT-IR and FT- Raman was reported. At the next level, geometrical parameters was theoretically acquired from density functional theory (DFT) using B3LPY/6-31G and 6-311G basis set. The computed Wavenumber were collected and compared with the experimental data. The vibrational modes were interpreted in terms of potential energy distribution (PED) results. The FMO, MEP, and NBO analysis further validated the electrophilic and nucleophilic interaction in the molecular systems. Two grams-positive bacteria: staphylococcus aureus, Bacillus subtilis and two gram-negative bacteria: Esherichia coli, Pseudomonas aeruginosa was performed for antibacterial activity. Two fungal strain Candida albicans and Aspergillus Niger was carried out against a ligand using anti-fungal activity. The molecular docking analysis explores the antimicrobial and selective potential inhibitory nature of the binding molecule. Besides, RDG and ELF analysis were also performed to show the nature of interactions between the molecule.

Topological analysis (BCP) of vibrational spectroscopic studies, docking, RDG, DSSC, Fukui functions and chemical reactivity of 2-methylphenylacetic acid.

Experimental FT-IR and FT-Raman spectra of 2-methylphenylacetic acid (MPA) were recorded and theoretical values are also analyzed. The non-linear optical (NLO) properties were evaluated by determination of first (5.5053×10-30 e.s.u.) and second hyper-polarizabilities (7.6833×10-36 e.s.u.) of the title compound. The Multiwfn package is used to find the weak non-covalent interaction (Van der Wall interaction) and strong repulsion (steric effect) of the molecule and examined by reduced density gradient. The molecular electrostatic potential (MEP) analysis used to find the most reactive sites for the electrophilic and nucleophilic attack. The chemical activity (electronegativity, hardness, chemical softness and chemical potential) of the title compound was predicted with the help of HOMO-LUMO energy values. The natural bond orbital (NBO) has been analyzed the stability of the molecule arising from the hyper-conjugative interaction. DSSCs were discussed in structural modifications that improve the electron injection efficiency of the title compound (MPA). The Fukui functions are calculated in order to get information associated with the local reactivity properties of the title compound. The binding sites of the two receptors were reported by molecular docking field and active site bond distance is same 1.9Å. The inhibitor of the title compound forms a stable complex with 1QYV and 2H1K proteins at the binding energies are -5.38 and -5.85 (∆G in kcal/mol).

Multivariate statistical analysis of radiological data of building materials used in Tiruvannamalai, Tamilnadu, India.

Using γ spectrometry, the concentration of the naturally occurring radionuclides (226)Ra, (232)Th and (40)K has been measured in soil, sand, cement, clay and bricks, which are used as building materials in Tiruvannamalai, Tamilnadu, India. The radium equivalent activity (Raeq), the criterion formula (CF), indoor gamma absorbed dose rate (DR), annual effective dose (HR), activity utilization index (AUI), alpha index (Iα), gamma index (Iγ), external radiation hazard index (Hex), internal radiation hazard index (Hin), representative level index (RLI), excess lifetime cancer risk (ELCR) and annual gonadal dose equivalent (AGDE) associated with the natural radionuclides are calculated to assess the radiation hazard of the natural radioactivity in the building materials. From the analysis, it is found that these materials used for the construction of dwellings are safe for the inhabitants. The radiological data were processed using multivariate statistical methods to determine the similarities and correlation among the various samples. The frequency distributions for all radionuclides were analyzed. The data set consisted of 15 measured variables. The Pearson correlation coefficient reveals that the (226)Ra distribution in building materials is controlled by the variation of the (40)K concentration. Principal component analysis (PCA) yields a two-component representation of the acquired data from the building materials in Tiruvannamalai, wherein 94.9% of the total variance is explained. The resulting dendrogram of hierarchical cluster analysis (HCA) classified the 30 building materials into four major groups using 15 variables.

Measurement of natural radioactivity in building materials of Namakkal, Tamil Nadu, India using gamma-ray spectrometry.

The natural level of radioactivity in building materials is one of the major causes of external exposure to γ-rays. The primordial radionuclides in building materials are one of the sources of radiation hazard in dwellings made of these materials. By the determination of the radioactivity level in building materials, the indoor radiological hazard to human health can be assessed. This is an important precautionary measure whenever the dose rate is found to be above the recommended limits. The aim of this work was to measure the specific activity concentration of (226)Ra, (232)Th and (40)K in commonly used building materials from Namakkal, Tamil Nadu, India, using gamma-ray spectrometer. The radiation hazard due to the total natural radioactivity in the studied building materials was estimated by different approaches. The concentrations of the natural radionuclides and the radium equivalent activity in studied samples were compared with the corresponding results of different countries. From the analysis, it is found that these materials may be safely used as construction materials and do not pose significant radiation hazards.