• Bulletin of the Korean Chemical Society
• /
• v.28 no.3
• /
• pp.379-385
• /
• 2007

Receptor-oriented pharmacophore-based in silico screening is a powerful tool for rapidly screening large number of compounds for interactions with a given protein. Inhibition of the enzyme catechol-Omethyltransferase (COMT) offers a novel possibility for treating Parkinson's disease. Bisubstrate inhibitors of COMT containing the adenine of S-adenosylmethionine (SAM) and a catechol moiety are a new class of potent and selective inhibitor. In the present study, we used receptor-oriented pharmacophore-based in silico screening to examine the interactions between the active site of human COMT and bisubstrate inhibitors. We generated 20 pharmacophore maps, of which 4 maps reproduced the docking model of hCOMT and a bisubstrate inhibitor. Only one of these four, pharmacophore map I, effectively described the common features of a series of bisubstrate inhibitors. Pharmacophore map I consisted of one hydrogen bond acceptor (to Mg2+), three hydrogen bond donors (to Glu199, Glu90, and Gln120), and one hydrophobic feature (an active site region surrounded by several aromatic and hydrophobic residues). This map represented the most essential pharmacophore for explaining interactions between hCOMT and a bisubstrate inhibitor. These results revealed a pharmacophore that should help in the development of new drugs for treating Parkinson's disease.

• KSBB Journal
• /
• v.29 no.1
• /
• pp.1-8
• /
• 2014

Tyrosinases catalyze the hydroxylation of monophenolic compounds and the conversion of o-diphenols to oquinones. The enzymes are mainly involved in the modification of tyrosine into L-3,4-dihydroxyphenyl-alanine (L-DOPA) and DOPA/DOPAquinone-drived intermolecular cross-linking, which play the key roles of pigmentation to the cells. It is ubiquitously distributed in microorganisms, plants, and animals all around the nature world. They are classified as copper- containing dioxygen activating enzymes; two copper ions are coordinated with six histidine residues in their active sites and they are distinguished as met-, deoxy-, and oxy-form depending on their oxidative states. Natural extraction and recombinant protein approaches have been tried to obtain practical amounts of the enzymes for industrial application. Tyrosinases have been widely applied to industrial and biomedical usages such as detoxification of waste water containing phenolic compounds, L-DOPA as a drug of Parkinson's disease, biomaterials preparation based on the cross-linking ability and biosensors for the detection of phenolic compounds. Therefore, this review reports the mechanism of tyrosinase, biochemical and structural features and potential applications in industrial field.

• Archives of Pharmacal Research
• /
• v.19 no.5
• /
• pp.353-358
• /
• 1996

E. coli 11 and E. coli 101, clinical isolates of Escherichia coli were resistant to various quinolones, especially MICs to norfloxacin of both strains were higher than 100 mg/ml. In the presence of carbonyl cyanide m-chlorophenylhydrazone, a proton gradient uncoupler, norfloxacin uptake in both strains was increased, suggesting that an efflux system play an important role in the norfloxacin resistance. Outer membrane proteins of the susceptible and resistant strains which could affect the route of norfloxacin entry into cells were different. When quinolone resistance determining region(QRDR) of gyrA was amplified using PCR and cut with Hinf I, QRDR in the susceptible strain yielded two fragments while QRDRs in E. coli 11 and E. coli 101 yielded only one uncut fragment. When DNA sequence of QRDR was analyzed, there were two mutations as Ser-83 and Asp-87 in both resistant strains. these residues were changed to Leu-83 and Asn-87, respectively. These results showed that the norfloxacin resistance of E. coli 11 and E. coli 101 was resulted from multiple changes-an altered DNA gyrase A subunit, a change in route of drug entry, and reduction in quinolone concentration inside cells due to an efflux system.

• Genomics & Informatics
• /
• v.12 no.2
• /
• pp.64-70
• /
• 2014

Human papillomavirus (HPV) infection is the leading cause of cancer mortality among women worldwide. The life-threatening infection caused by HPV demands the need for designing anticancerous drugs. In the recent years, different compounds from natural origins, such as carrageenan, curcumin, epigallocatechin gallate, indole-3-carbinol, jaceosidin, and withaferin, have been used as a hopeful source of anticancer therapy. These compounds have been shown to suppress HPV infection by different researchers. In the present study, we explored these natural inhibitors against E6 oncoprotein of high-risk HPV-16, which is known to inactivate the p53 tumor suppressor protein. A robust homology model of HPV-16 E6 was built to anticipate the interaction mechanism of E6 oncoprotein with natural inhibitory molecules using a structure-based drug designing approach. Docking analysis showed the interaction of these natural compounds with the p53-binding site of E6 protein residues 113-122 (CQKPLCPEEK) and helped the restoration of p53 functioning. Docking analysis, besides helping in silico validation of natural compounds, also helps understand molecular mechanisms of protein-ligand interactions.

• Bulletin of the Korean Chemical Society
• /
• v.31 no.12
• /
• pp.3740-3744
• /
• 2010

A typically designed 'Peptide Lego' has two distinct surfaces: a hydrophilic side that contains the complete charge distribution and a hydrophobic side. In this article, we describe the fabrication of a unique lego-type peptide with the AEAEYAKAK sequence. The novel peptide with double amphiphilic surfaces is different from typical peptides due to special arrangement of the residues. The results of CD, FT-IR, AFM and DLS demonstrate that the peptide with the random coil characteristic was able to form stable nanostructures that were mediated by non-covalent interactions in an aqueous solution. The data further indicated that despite its different structure, the peptide was able to undergo self-assembly similar to a typical peptide. In addition, the use of hydrophobic pyrene as a model allowed the peptide to provide a new type of potential nanomaterial for drug delivery. These efforts collectively open up a new direction in the fabrication of nanomaterials that are more perfect and versatile.

• Bulletin of the Korean Chemical Society
• /
• v.31 no.12
• /
• pp.3623-3631
• /
• 2010

We prepared several novel molecular transporters built on myo- and scyllo-inositol scaffolds with variations in the number of guanidine residues, linker chain lengths and patterns. Some of these transporters were found to localize in mitochondria, and the mitochondrial affinity seems to be substantially related to the scaffold stereochemistry.

• Genomics & Informatics
• /
• v.13 no.2
• /
• pp.60-67
• /
• 2015

The leading cause of cancer mortality globally amongst the women is due to human papillomavirus (HPV) infection. There is need to explore anti-cancerous drugs against this life-threatening infection. Traditionally, different natural compounds such as withaferin A, artemisinin, ursolic acid, ferulic acid, (-)-epigallocatechin-3-gallate, berberin, resveratrol, jaceosidin, curcumin, gingerol, indol-3-carbinol, and silymarin have been used as hopeful source of cancer treatment. These natural inhibitors have been shown to block HPV infection by different researchers. In the present study, we explored these natural compounds against E6 oncoprotein of high risk HPV18, which is known to inactivate tumor suppressor p53 protein. E6, a high throughput protein model of HPV18, was predicted to anticipate the interaction mechanism of E6 oncoprotein with these natural inhibitors using structure-based drug designing approach. Docking analysis showed the interaction of these natural inhibitors with p53 binding site of E6 protein residues 108-117 (CQKPLNPAEK) and help reinstatement of normal p53 functioning. Further, docking analysis besides helping in silico validations of natural compounds also helped elucidating the molecular mechanism of inhibition of HPV oncoproteins.

• Journal of the Korean Society of Food Science and Nutrition
• /
• v.32 no.7
• /
• pp.953-959
• /
• 2003

This study examined physicochemical properties of two waxy rice starches, shinsun and black rice starches. Proximate compositions of both samples were similar. The major minerals in the shinsun rice starches were Ca, Mg, P and Na, whereas those in black rice starches were Ca, P, Fe and Mg. The major particle size of shinsun rice starch was 6.97 micron and that of black rice starch was 6.27 micron. In iodine reaction, maximum absorbance wavelength (λmax) and absorbance at 625nm of black rice starch were higher than those of shinsun rice starch. Intrinsic viscosity of black rice starch (183mL/g) was higher than that of shinsun rice starch (178 mL/g). Water binding capacity was similar in both samples. Swelling power and solubility of black rice starch were lower than those of shinsun rice starch. X-ray diffraction patterns of all samples showed traditional A type of cereals as shown peaks at 15.2 (15.0), 17.2 (17.15), 18.05 (17.95), 23.25 (23.15)$^{\circ}$. The common shape of SEM was observed in both waxy rice starches.

• Journal of Food Hygiene and Safety
• /
• v.37 no.3
• /
• pp.173-180
• /
• 2022

There are a number of methods to evaluate the quality of squid. However, when purchasing the fish, consumers and retails rely only on the sensory test and flavor in the field. Therefore, this study was aimed to prove relationship between scientific indicator and sensory test. Total viable cell count (TVC), viable cell count of Pseudomonas spp., pH and volatile basic nitrogen (VBN) were selected as scientific indicators and mesured during the storage of squid at different temperature. The squid was storaged at 3 different temperature (5℃, 15℃, 20℃). Off flavor determination time was measured by R-index, and kinetic modeling was conducted. Activation energies of off-flavor determination time, TVC, Pseudomonas spp, VBN, and pH were 51.210 kJ/mol, 42.88 kJ/mol, 50.283 kJ/mol, 72.594 kJ/mol and 41.99 kJ/mol respectively. Activation energy of off-flavor determination time was approximated to viable cell count of Pseudomonas spp., TVC, pH and VBN as an order. Especially, viable cell count of Pseudomonas spp. had best match of the activation energy. Therefore, it was judged that indicator of off-flavor determine time was viable cell count of Pseudomonas spp..

• The Korean Journal of Pesticide Science
• /
• v.13 no.3
• /
• pp.148-158
• /
• 2009

We tested and selected some agrochemicals reducing the occurrence of major pests and diseases during garlic storage. Tebuconazole, diphenylamine and prochloraz as fungicides and dimethate as a insecticide were sprayed or drenched before harvest. And the harvested garlic was dipped in each of the agrochemicals. The residues of pesticides in garlic bulbs treated were analyzed every month from harvesting time for 6 months. In case of Danyang garlic, which was treated with pesticides before and after harvesting, the residues of diphenylamine, tebuconazole, prochloraz, and dimethoate ranged from 0.008 to 0.28, from 0.03 to 0.32, from 0.02 to 0.12, and from 0.02 to 0.25 mg/kg, respectively. In case of Uiseong garlic, the residues of diphenylamine, tebuconazole, prochloraz and dimethoate ranged from 0.008 to 0.09, from 0.08 to 0.45, from 0.02 to 0.57, and from 0.04 to 0.38 mg/kg, respectively. And, in case of Namdo garlic, the residues of diphenylamine, tebuconazole, prochloraz, and dimethoate ranged from 0.008 to 0.52, from 0.07 to 1.67, from 0.02 to 0.17, and from 0.03 to 0.73 mg/kg, respectively. Some of the garlic samples treated with tebuconazole exceeded its maximum residue limits (MRLs) of 0.1 mg/kg set by Korea Food Drug Administration (KFDA), but dimethoate was detected below its MRL of 1.0 mg/kg. In case of diphenylamine and prochloraz, their MRLs for garlic were not set. Adapting their MRLs, 5.0 mg/kg of diphenylamine for apple and pear and 0.5 mg/kg of prochloraz for strawberry and grape, residue levels of diphenylamine and procloraz were below than their MRLs, with the exception of samples two times treated with procloraz in Namdo garlic. These results indicate that dimethoate can be used as an agrochemical to control the postharvest disease in garlic in only MRL aspect.