Earticle

Leucine rich repeat kinase 2 (LRRK2) is a highly promising target for Parkinson’s disease (PD) that affects millions of people worldwide. A three-dimensional quantitative structure-activity relationship (3D-QSAR) analysis was performed on a series of pyrrolopyrimidine-based selective LRRK2 kinase inhibitors. This study was performed to rationalize the structural requirements responsible for the inhibitory activity of these compounds. A reliable 3D-QSAR model was developed using comparative molecular field analysis (CoMFA) technique. The model produced statistically acceptable results with a cross-validated correlation coefficient (q2) of 0.539 and a non-cross- validated correlation coefficient (r2) of 0.871. Robustness of the model was further evaluated by bootstrapping and progressive scrambling analysis. This work could assist in designing more potent LRRK2 inhibitors.

In this paper the approximation methods of offset curve of conic with explicit error bound are considered. The quadratic approximation of conic(QAC) method, the method based on quadratic circle approximation(BQC) and the Pythagorean hodograph cubic(PHC) approximation have the explicit error bound for approximation of offset curve of conic. We present the explicit upper bound of the Hausdorff distance between the offset curve of conic and its PHC approximation. Also we show that the PHC approximation of any symmetric conic is closer to the line passing through both endpoints of the conic than the QAC.

The optical and physical and characteristics of hydrogel ophthalmic lens polymerized with addition of 2,6- difluoropyridine, SiPc(silicon 2,9,16,23-tetra-tert-butyl-29H31H-phthalocyanine dihydroxide) and nanodiamond in the basic hydrogel material were evaluated. In particular, the utility of 2,6- difluoropyridine, SiPc and nanodiamond as a hydrogel ophthalmic lens material was investigated. 2,6-difluoropyridine, SiPc and nanodiamond were used as additives. And also, 2-hydroxyethyl methacrylate, acrylic acid, methyl methacrylate and a cross-linker EGDMA were copolymerized in the presence of AIBN as an initiator. The refractive index of 1.4348~1.4361, water content of 33.30~34.02%, UV-B transmittance of 4.77~67.50%, UV-A transmittance of 1.45~89.19% and visible transmittance of 32.12~92.21% were obtained. The results of hydrogel lens containing 2,6-difluoropyridine (add 5%) showed antibiosis for staphylococcus aureus. The produced copolymer is suitable for hydrogel soft ophthalmic lenses with antibiotic and anti-UV effect.

Hepatitis B virus is the leading source of liver disorders and is a global health problem and needs advancements in its treatment against increasing problems. Recently five vanitaracin derivatives were isolated from the fungus Talaromyces species which have anti-Hepatitis B virus activity. Hence, in the present study, molecular docking was carried out with five vanitaracin derivatives isolated from Talaromyces species and three known inhibitors.The objective of this work is to study the interaction of newly isolated compounds and compare its interaction with known inhibitors. The docking results revealed that vanitaracin derivatives have good interactions and has better docking score with the Hepatitis B virus and suggest SER2, SER4 and ASP30 are important residues involved in interaction with the inhibitors. These result authenticates vanitaracin derivatives contributes to inhibitory activity of Hepatitis B virus to treat liver disorders.

A number of chiral selectors have been developed and applied for enantiomer separation of a variety of chiral compounds. Among these chiral selectors are chiral crown ethers, a class of synthetic host polyether molecules that bind protonated chiral primary amines with high selectivity and affinity. In this paper, two important chiral crown ethers as chiral selectors of bis-(1,1'-binaphthyl)-22-crown-6 and (18-crown-6)-2,3,11,12- tetracarboxylic acid (18-C-6-TA) are focused. They have been widely used to resolve the enantiomers of chiral compounds containing a primary amino moiety using chiral stationary phases (CSPs) or chiral selectors by high-performance liquid chromatography (HPLC), capillary electrophoresis (CE) and so on in chirotechnology. Also, it was described that the commercially available covalent type HPLC CSPs derived from (+)- and (−)-18-C-6-TA have been developed and successfully applied for the resolution of various primary amino compounds including amino acids.

Protein phosphatase manganese dependent 1D (PPM1D) is one of the Ser/Thr protein phosphatases belongs to the PP2C family. They play an important role in cancer tumorigenesis of various tumors including neuroblastoma, pancreatic adenocarcinoma, medulloblastoma, breast cancer, prostate cancer and ovarian cancer. Even though PPM1D is involved in the pathophysiology of various tumors, the three dimensional protein structure is still unknown. Hence in the present study, homology modelling of PPM1D was performed. 20 different models were modelled using single- and multipletemplate based homology modelling and validated using different techniques. Best models were selected based on the validation. Three models were selected and found to have similar structures. The predicted models may be useful as a tool in studying the pathophysiological role of PPM1D.

Non-small cell lung cancer (NSCLC) is the leading cause of cancer-related mortality worldwide. Phosphoinositide 3- kinases (PI3Ks) play important role in Non-Small Cell Lung Cancer. PI3Ks constitute a lipid kinase family which modulates the function of numerous substrates involved in the regulation of cell survival, cell cycle progression and cellular growth. Herein, we describe the ligand based pharmacophore combined with molecular docking studies methods to identify new potent PI3K inhibitors. Several pharmacophore models were generated and validated by Guner-Henry scoring Method. The best models were utilized as 3D pharmacophore query to screen against ZINC database (Chemical and Natural) and the retrieved hits were further validated by fitness score, Lipinski’s rule of five. Finally four compounds were found to have good potential and they may act as novel lead compounds for PI3K inhibitor designing.

To manipulate the mechanical properties of acrylonitrile butadiene rubber (NBR), addition of nano-sized silica on rubber was performed and nano-silica NBR composite (NSR) materials were fabricated by press molding. The effect of volume fraction of silica in the NSR on the spectroscopic and mechanical properties has been studied.

The university president direct election system in Korea had begun in 1987 as a movement of college democratization in the 1980s after 6.29 Declaration. Since then, many national/private universities had adopted the election system. However, it has posed many problems and it caused a sharp division of opinions between those who approve and disapprove the direct election system. Since 2005, the government has made official of the reformation and/or abolition of the university president direct election system, and has kept pushing for universities to give up the direct election system. Now, only 3 or 4 universities hold on to the system, and many universities have changed into the indirect election system. In the indirect election, a key is the composition of president nomination committee, which confirms the university members’s variety. Many universities adopting the indirect election system have used simple random sampling, like drawing lots, to compose the president nomination committee. However, drawing lots has a problem that it has large possibility of composing a biased committee. This research suggests systematic sampling as an alternative to drawing lots. A numerical analysis was conducted using a data of a university in which the indirect election was implemented recently. The drawing lots gave the biased nomination committee. On the other hand, the systematic sample improves the problem and confirms more the variety of all members.

Hexane, ethyl acetate and methanol extracts of whole plant of Boerhavia diffusa were screened for phytochemical and biological activities. Qualitative phytochemical screening via colorimetric method and the quantitative estimation of phenolic and flavonoid content were performed. Antioxidant assay using DPPH scavenging method was studied. Antimicrobial screening of plant extracts was done by cup diffusion technique. Cytotoxic activity of B. diffusa was studied by brine shrimp bioassay and anthelminthic activity was evaluated in vitro in Pheretima posthuma. This study revealed B. diffusa as a source of various phyto-constituents such as alkaloids, glycosides, saponins, tannins, carbohydrates, cardiac glycosides, flavonoids and terpenoids. Quantitative estimation of total phenol was found to be maximum in BEE i.e. 29.73±0.88, BME 19.8±2.02 and in BHE 9.15±0.304 mgGAE/g. Similarly, the total flavonoid content was found to be 17.44±0.75 in BEE, 14.43±0.23 in BHE and 3.678 mg QE/g in BME. Ethyl acetate extract showed its antibacterial activity against all tested pathogens except Escherichia coli whereas Staphylococcus aureus and Salmonella Typhi were resistant to methanol and hexane extract. The zone of inhibition (ZOI) of ethyl acetate extract against S. Typhi and B. cereus was found to be 18 mm and 14 mm respectively. The MIC value of BEE in S. Typhi was 3.125 μg/ml and in B. cereus was 12.5 μg/ml. The preliminary screening of anticancer property of B. diffusa i.e. BSLT in methanol was found to be 165.19 μg/ml. B. diffusa was also found to contain anthelmintic property. The study helped in further exploration of medicinal properties of B. diffusa by phytochemical screening and biological activities paving the path for study and investigation in this plant.