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The Chalcone derivative (E)-3-(4-chlorophenyl)-1-(2,4-difluorophenyl)prop-2-en-1-one (C15H9ClF2O) has been newly synthesised by one-pot Claisen-Schmidt condensation reaction. The crystal structure and the lattice parameters were obtained by a single-crystal X-ray diffraction method. A quantitative analysis of the nature of intermolecular interactions, dominant interactions and corresponding energy involved in molecular packing was carried out using Hirshfeld surface analysis. From this analysis H…H interactions showed major contributions with 24.5% and H…F showed a significant contribution with 17.7% towards overall crystal packing. The quantum mechanical calculations were performed using Gaussian software. The title compound was optimized using Density Function Theory with B3LYP hybrid functional with 6-31G(d,p) basis set. In this, the frequency, molecular orbital analysis was performed and electrostatic potential map was generated and analyzed. Further, The synthesized molecule was docked with a protein target using Autodock 4 to find the best conformation site in the target. [ABSTRACT FROM AUTHOR]

Human brain cholesterol acts as structural components of cellular membrane, synapse and dendrite formation. Researchers have found a possible association between low serum cholesterol levels and mood disorders though the literature from India in this regard is limited. To estimate serum levels of total cholesterol in patients with major depressive disorder. 75 patients of MDD were compared with equal number of age and sex matched controls. 5 ml of fasting sample of blood was obtained in a plain vacutainer to analyse total cholesterol level by Cholesterol oxidase-peroxidase method. Statistical analysis: The obtained results were tabulated and analyzed by multiple logistic regression analysis, independent t-test, Chi-square test and area under the curve. The mean level of cholesterol in cases (158.85±61.22 mg/dL) which was significantly lower compared to the controls (182.71±40.98 mg/dL) with P <0.01. The symptoms of MDD negatively correlated with lower serum cholesterol level with odds ratio of 0.99. There was statistically significant lower level of cholesterol in the MDD group below 140 mg/dL compared to the control group with P <0.001. As the measurement of total serum cholesterol is simple and cost effective, it can be used as an important biochemical marker for MDD. [ABSTRACT FROM AUTHOR]

In the title compound, C15H15FN2OS, the dihedral angle between the planes of the benzo-thio-phene ring system and the fluoro-benzene ring is 3.74 (14)°. The six-membered ring of the benzo-thio-phene moiety adopts a half-chair conformation. The mol-ecular conformation is consolidated by intra-molecular N-H⋯F and N-H⋯O hydrogen bonds. In the crystal, mol-ecules are linked by N-H⋯O hydrogen bonds, generating C(6) [001] chains.