• Journal of Pharmacopuncture
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• v.18 no.2
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• pp.7-18
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• 2015

Objectives: Lawsone (1,4 naphthoquinone) is a non redox cycling compound that can be catalyzed by DT diaphorase (DTD) into 1,2,4-trihydroxynaphthalene (THN), which can generate reactive oxygen species by auto oxidation. The purpose of this study was to evaluate the toxicity of the phytomarker 1,4 naphthoquinone and its metabolite THN by using the molecular docking program AutoDock 4. Methods: The 3D structure of ligands such as hydrogen peroxide ($H_2O_2$), nitric oxide synthase (NOS), catalase (CAT), glutathione (GSH), glutathione reductase (GR), glucose 6-phosphate dehydrogenase (G6PDH) and nicotinamide adenine dinucleotide phosphate hydrogen (NADPH) were drawn using hyperchem drawing tools and minimizing the energy of all pdb files with the help of hyperchem by $MM^+$ followed by a semi-empirical (PM3) method. The docking process was studied with ligand molecules to identify suitable dockings at protein binding sites through annealing and genetic simulation algorithms. The program auto dock tools (ADT) was released as an extension suite to the python molecular viewer used to prepare proteins and ligands. Grids centered on active sites were obtained with spacings of $54{\times}55{\times}56$, and a grid spacing of 0.503 was calculated. Comparisons of Global and Local Search Methods in Drug Docking were adopted to determine parameters; a maximum number of 250,000 energy evaluations, a maximum number of generations of 27,000, and mutation and crossover rates of 0.02 and 0.8 were used. The number of docking runs was set to 10. Results: Lawsone and THN can be considered to efficiently bind with NOS, CAT, GSH, GR, G6PDH and NADPH, which has been confirmed through hydrogen bond affinity with the respective amino acids. Conclusion: Naphthoquinone derivatives of lawsone, which can be metabolized into THN by a catalyst DTD, were examined. Lawsone and THN were found to be identically potent molecules for their affinities for selected proteins.

• Composites Research
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• v.36 no.3
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• pp.199-204
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• 2023

A combination of a metallic mesh and an adhesive layer of metallic particle/epoxy composite was introduced as an intermediate layer to enhance the adhesion between cold-sprayed particles and fiber-reinforced composites (FRCs). Aluminum was considered for both the metallic particles in the adhesive and the metallic mesh. To predict the mechanical characteristics of the intermediate bond layer under a high strain rate, the properties of the adhesive layer needed to be calculated or measured. Therefore, in this study, the Al particle/epoxy adhesive was homogenized by using a rule of mixture. To verify the homogenization, the penetration depth, and the thickness decrease after the cold spray deposition from the undeformed surface, was monitored with FE analysis and compared with experimental observation. The comparison displayed that the penetration depth was comparable to the diameters of one cold spray particle, and thus the homogenization approach can be reasonable for the prediction of the stress level of particulate polymer composite interlayer under a high strain rate for cold spray processing.

• Applied Biological Chemistry
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• v.47 no.4
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• pp.414-421
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• 2004

3D QSAR studies for protox inhibition activities against root and shoot of the rice plant (Orysa sativa L.) and barnyardgrass (Echinochloa crus-galli) by a series of new 1-(5-methyl-3-phenylisoxazolin-5-yl)methoxy-2-chloro-4-fluorobenzene derivatives were conducted based on the results (Sung, N. D. et al.'s, (2004) J. Korean Soc. Appl. Biol. Chem. 47(3), 351-356) using comparative molecular similarity indices analysis (CoMSIA) methodology. Four CoMSIA models, without hydrogen bond donor field for the protox inhibition activities against root and shoot of the two plants, were derived from the combination of several fields using steric field, hydrophobic field, hydrogen bond acceptor field, LUMO molecular orbital field, dipole moment (DM) and molar refractivity (MR) as additional descriptors. The predictabilities and fitness of CoMSIA models for protox inhibition activities against barnyard-grass were higher than that of rice plant. The statistical results of these models showed the best predictability of the protox inhibition activities against barnyard-grass based on the cross-validated value $r^2\;_{cv}\;(q^2=0.635{\sim}0.924)$, non cross-validated, conventional coefficient $r^2\;_{ncv.}$ value $(r^2=0.928{\sim}0.977)$ and PRESS value $(0.255{\sim}0.273)$. The protox inhibition activities exhibited a strong correlation with the steric $(5.4{\sim}15.7%)$ and hydrophobic $(68.0{\sim}84.3%)$ factors of the molecules. Particularly, the CoMSIA models indicated that the groups of increasing steric bulk at ortho-position on the C-phenyl ring will enhance the protox inhibition activities against barnyard-grass and subsequently increase the selectivity.

• Journal of the Korean Chemical Society
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• v.55 no.3
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• pp.418-429
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• 2011

Novel chromium(III), manganese(II), iron(III), cobalt(II), nickel(II), copper(II), ruthenium(III), and zirconyl(II) complexes of $N^1,N^2$-bis(3-((3-hydroxynaphthalen-2-yl)methylene-amino)propyl)phthalamide ($H_4L$, 1) have been synthesized and characterized by elemental, physical, and spectral analyses. The spectral data showed that the ligand behaves as either neutral tridentate ligand as in complexes 2-5 with the general formula $[H_4LMX_2(H_2O)]{\cdot}nH_2O$ (M=Cu(II), Ni(II), Co(II), X = Cl or $NO_3$), neutral hexadentate ligand as in complexes 10-12 with the general formula $[H_4LM_2Cl_6]{\cdot}nH_2O$ (M=Fe(III), Cr(III) or Ru(III)), or dibasic hexadentate ligand as in complexes 6-9 with the general formula $[H_2LM_2Cl_2(H_2O)_4]{\cdot}nH_2O$ (M = Cu(II), Ni(II), Co(II) or Mn(II), and 13 with general formula $[H_4L(ZrO)_2Cl_2]{\cdot}8H_2O$. Molar conductance in DMF solution indicated the non-ionic nature of the complexes. The ESR spectra of solid copper(II) complexes 2, 5, and 6 showed $g_{\parallel}$ >g> $g_e$, indicating distorted octahedral structure and the presence of the unpaired electron in the $N^1,N^2$ orbital with significant covalent bond character. For the dimeric copper(II) complex $[H_2LCu_2Cl_2(H_2O)_4]{\cdot}3H_2O$ (6), the distance between the two copper centers was calculated using field zero splitting parameter for the parallel component that was estimated from the ESR spectrum. The antibacterial and antifungal activities of the compounds showed that, some of metal complexes exhibited a greater inhibitory effect than standard drug as tetracycline (bacteria) and Amphotricene B (fungi).

• Journal of the Society of Cosmetic Scientists of Korea
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• v.48 no.4
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• pp.365-372
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• 2022

Cellobiose is a dissacharide constituted by two glucose units joined by a β-('1,4') glycosidic bond that is produced by the decomposition of cellulose. This product exists naturally in plants and has been utilized in different industries as a food sweetener, and as a cosmetic and pharmaceutical material. In this study, the potential of cellobiose as a whitening cosmetic product was evaluated by analyzing autophagy induction and the inhibition of melanin production. A cytotoxicity test conducted in the human melanin-producing cell line MNT-1 with increasing concentrations of cellobiose revealed that this compound did not cause cytotoxicity at 20 mg/mL or less. Based on this, autophagy was firstly evaluated by immunostaining with the autophagy marker microtubule-associated protein 1 light chain 3 (LC3) after treatment with 20 mg/mL of cellobiose. The subsequent confocal microscopy analysis revealed an increase in LC3 puncta, indicating induction of autophagy. In addition, autophagy was further confirmed by western blot analysis, which demonstrated that cellobiose converted LC3-I to LC3- ∏ in a concentration- and time-dependent manners. An analysis of melanin contents after cellobiose treatment at a concentration of 20 mg/mL during 7 days revealed that melanin production was reduced by more than 50%. Additionally, the expression levels of melanogenesis-related proteins TYR and TYRP1 were markedly decreased after cellobiose treatment. Based on these studies, a cosmetic cream formulation containing cellobiose was prepared and the change in formulation was tested for 4 weeks, and it was confirmed that the appearance changed to liquid form at high temperature, but the pH did not change. In conclusion, the present research demonstrated that cellobiose activates autophagy and inhibits melanin production, and showed the potential of this product as a material for whitening cosmetics.