Earticle

Photoluminescent porous silicon (PSi) were prepared by an electrochemical etch of n-type silicon under the illumination with a 300 W tungsten filament bulb for the duration of etch. The red photoluminescence emitting at 620 nm with an excitation wavelength of 450 nm is due to the quantum confinement of silicon nanocrystal in porous silicon. As-prepared PSi was sonicated, fractured, and centrifuged in toluene to obtain photoluminescence silicon quantum dots. BET and BHJ methods were employed to study the specific surface area of as-prepared PSi. Optical characterization of red photoluminescent silicon nanocrystal was investigated by UV-vis and fluorescence spectrometer. Also SEM and TEM images of porous silicon and nanoparticles were investigated.

Racemic synthesis of novel 5',5'-difluoro-2'-methyl-apiose nucleoside phosphonic acid analogs was achieved as potent antiviral agents. Phosphonation was performed by direct displacement of triflate intermediate with diethyl (lithiodifluoromethyl) phosphonate to give the corresponding (α,α-difluoroalkyl) phosphonate. Condensation successfully proceeded from a glycosyl donor with persilylated bases to yield the nucleoside phosphonate analogs. Deprotection of diethyl phosphonates provided the target nucleoside analogs. An antiviral evaluation of the synthesized compounds against various viruses such as HIV, HSV-1, HSV-2 and HCMV revealed that the pyrimidine analogs (cytosine, uracil, and thymine) have weak anti-HIV or HCMV activity.

CXCR3 is a C-X-C chemokine receptor type 3 also known as GPR9 and CD183. CXCR3 is a G-Protein coupled chemokine receptor which interacts with three endogenous interferon inducible chemokine’s (CXCL9, CXCL10 and CXCL11) and is proved to play a vital role in the Th1 inflammatory responses. CXCR3 has been implicated to be associated with various disease conditions like inflammatory diseases, autoimmune diseases, type I diabetes and acute cardiac allograft rejection. Therefore CXCR3 receptor is found to be an attractive therapeutic target for the treatment of inflammatory diseases. Inorder to decipher the biological function of a CXCR3, 3D structure is of much important but the crystal structure for CXCR3 has not yet been resolved. Hence, in the current study Homology modeling of CXCR3 was performed against various templates and validated using different parameters to suggest the best model for CXCR3. The reported best model can be used for further studies such as docking to identify the important binding site residues.

Corticotropin-releasing actor receptors (CRFRs) activates the hypothalamic pituitary adrenal axis, one of the 2 parts of the fight or flight response to stress. Increased CRH production has is associated with Alzheimer's disease and major depression and hypoglycemia. In this study, we report the important structural and chemical parameters for CRFR inhibitors using the derivatives of 8-substituted-2-aryl-5-alkylaminoquinolines. A 3D QSAR study, Comparative molecular field analysis (CoMFA) was performed. The best predictions were obtained for the best CoMFA model with a q2 of 0.607 with 6 components and r2 of 0.991. The statistical parameters from the generated CoMFA models indicated that the data are well fitted and have high predictive ability. The contour map resulted from the CoMFA models might be helpful in the future designing of novel and more potent CRFR derivatives.

The crystal structure of the potential active methyl-3-phenyl-3H-chromeno[4,3-c]isoxazole-3a(4H)- carboxylate (C18H15NO4) has been determined from single crystal X-ray diffraction data. In the title compound crystallizes in the orthorombic space group P212121 with unit cell dimension a=9.8320 (17) Å, b=9.9890 (18) Å and c= 15.588 (3)Å [α=90°, β= 90o and γ= 90o]. In the structure chromene, isoxazole and carboxylate are almost coplanar each other. All geometrical parameters revelled that chromene ring of pyran ring adopt sofa conformation. The crystal packing is stabilized by intermolecular C-H...O and C-H...N hydrogen bond interaction.

In view of the growing medicinal importance of pyrazole and its derivatives, the single crystal X-ray diffraction study was carried out for the potential active 2-Benzyl-3-[3-(4-bromo-phenyl)-1-phenyl-1H-pyrazol-4yl]-4,6- dioxo-5-phenyloctahydro- pyrrolo[3,4-C]pyrrole-1-carboxylic acid ethyl ester (C37H31BrN4O4, H2O). In the title compound are two molecules exist in the asymmetric unit. It crystallizes in the monoclinic space group Pî with unit cell dimension a=13.361 (18) Å, b=13.424 (17) Å and c=21.649 (2) Å [α=80.745 (9)o, β=79.770 (10)o and γ=60.788 (6)o]. The pyrazole ring adopts planar conformation. The sum of the bond angles at nitrogen atom of the pyrazole ring indicates the Sp2 hybridized state. The crystal structure is stabilized by intramolecular C-H...O hydrogen bond interaction.

Pyrazole, β-lactam, salicidine, pyren and oxazole derivatives exhibit a broad spectrum of biological activities such as antimicrobial, anti-inflammatory and antitumor activities. With growing application on their synthesis and bioactivity, chemists and biologists in recent years have considerable attention on the research of these derivatives. In the view of potential importance of these derivatives, we have crystallized few of the derivatives and its report has been published. The present study focuses on docking studies of these derivatives against COX-2 enzyme. Docking studies using Schrodinger’s GLIDE reveals that these derivatives shows better binding energy and score in the defined active site. These results may provide a guiding role to design a lead molecule which may reduce inflamation.

Influenza A virus (H1N1) causes and spreads infectious diseases and becomes a major health threat in humans. Among the subtypes of influenza virus, neuraminidase (NA) plays an important role in viral life cycle and becomes an attractive therapeutic target. Currently two NA inhibitors namely Zanamivir and Oseltamivir are available for treating infectious diseases. Recently five naturally derived polyphenols extracted from Phellinus baumii was reported as inhibitors against NA. Molecular docking is powerful tool in computer aided drug designing which aids in exploring and elucidating the properties of the molecules from their 3D structure. Hence, in the present study, molecular docking was carried out on reported polyphenols isolated from ethanolic extract of fruiting bodies of Phellinus baumii. The objective of this work was to study the interaction and to propose the binding mode of these compounds within the binding site of H1N1 neuraminidase. The results showed these compounds had better binding energy and H-bond interactions with the important active site residues of the receptor which authenticate these compounds contributes to inhibitory activity of neuraminidase to treat influenza infection.

Cancer has emerged as one of the leading cause of deaths worldwide. A three-dimensional quantitative structure-activity relationship (3D-QSAR) analysis was performed on a series of quinazoline-based anticancer agents. Purpose of the study is to understand the structural basis for their inhibitory activity. Comparative molecular field analysis (CoMFA) technique was employed to develop 3D-QSAR model. Ligand-based alignment scheme was used to generate a reliable CoMFA model. The model produced statistically significant results with a cross-validated correlation coefficient (q2) of 0.589 and a non-cross-validated correlation coefficient (r2) of 0.928. Model was further validated by bootstrapping and progressive scrambling analysis. This study could assist in the design of novel and more potent anticancer agents.

In this study, the vertical characteristics of wind were analyzed using the horizontal wind, vertical wind, and vertical wind shear, which are generated from a wind profiler during concentrated heavy rain, and the quantitative characteristics of concentrated heavy rain were analyzed using CAPE, SWEAT, and SRH, among the stability indexes. The analysis of the horizontal wind showed that 9 cases out of 10 had a low level jet of 25 kts at altitudes lower than 1.5 km, and that the precipitation varied according to the altitude and distribution of the low-level jet. The analysis of the vertical wind showed that it ascended up to about 3 km before precipitation. The analysis of the vertical wind shear showed that it increased up to a 1 km altitude before precipitation and had a strong value near 3 km during heavy rains. In the stability index analysis, CAPE, which represents thermal buoyancy, and SRH, which represents dynamic vorticity, were used for the interpretation of the period of heavy rain. As SWEAT contains dynamic upper level wind and thermal energy, it had a high correlation coefficient with concentrated-heavy-rain analysis. Through the case studies conducted on August 12- 13, 2012, it was confirmed that the interpretation of the prediction of the period of heavy rain was possible when using the intensive observation data from a wind profiler and the stability index.