• The Journal of the Convergence on Culture Technology
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• v.9 no.4
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• pp.503-508
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• 2023

Tryptane derivatives are substances that treat acute migraines, and many studies have been conducted on analysis methods such as chromatography, electrochemistry, spectroscopy, and capillary electrophysiology. Recently, analytical chemists have become more interested in drug analysis and solving fundamental problems of biological importance. Therefore, in this study, the chemical properties of each derivative were investigated by calculating the total energy, band gap, electrostatic potential, and charge of Sumatriptan, Lizatriptan, Naratriptan, and Eletriptan using HyperChem8.0's semi-empirical PM3 method. As a result of this study, in the case of Sumatriptan, Naratriptan, and Eletriptan, chemical reactions are expected to proceed centering on oxygen and nitrogen atoms bonded to sulfur atoms. In addition, in the case of Rizatriptan without a sulfur atom, it was shown that the chemical reaction proceeds at the 17th and 19th nitrogens of the 5-membered heterocyclic compound.

• Journal of the Korean Society of Industry Convergence
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• v.15 no.4
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• pp.95-101
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• 2012

In order to explain observed catalytic reactivity of aminophosphine complexes (seven-membered chelate), total energy, net charge, atomic orbital electron population, HOMO and LUMO energy of free ligands are calculated by PM3 methods of HyperChem 6.0. Free ligands are 1,2-bis{(diphosphino)amino}propane{$H_2PNHCH_2CH(CH_3)NHPH_2$;ligand 1},1,2-bis{(dimenylphosphino)amino}propane{$(CH_3)_2PNHCH_2CH(CH_3)NHP(CH_3)_2$;ligand 2},1,2-bis{(diphenylphosphino)amino}propane{$(C_6H_5)_2PNHCH_2CH(CH_3)NHP(C_6H_5)_2$;ligand 3}. The result showed that ligand 3 is stable than ligand 2 and ligand 1 and ligand 2 is stable than ligand 1 in total energy. Net charge of P atom is changed by H atom, methyl groups and phenyl groups in P atoms. Net charge of N atoms in ligands is nagative. The results of atomic orbital electron population are similar net charge data..

• Journal of IKEEE
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• v.21 no.3
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• pp.309-319
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• 2017

The research investigates the inhibition of fatty acid biosynthesis of the human Acetyl-CoA Carboxylase enzyme by the aromatic-structure inhibitors (also known as ligands) containing variables of substituents, contributing an important role in the treatment of fatty-acid metabolic syndrome expressed by the group of cardiovascular risk factors increasing the incidence of coronary heart disease and type-2 diabetes. The effective interoperability between ligand and enzyme is characterized by a 50% concentration of enzyme inhibitor ($IC_{50}$) which was determined by experiment, and the factor of geometry structure of the ligands which are modeled by quantum mechanical methods using HyperChem 8.0.10 and Gaussian 09W softwares, combining with the calculation of quantum chemical and chemico-physical structural parameters using HyperChem 8.0.10 and Padel Descriptor 2.21 softwares. The result data are processed with the combination of classical statistical methods and modern bioinformatics methods using the statistical softwares of Department of Pharmaceutical Technology - Jadavpur University - India and R v3.3.1 software in order to accomplish a model of the quantitative structure - activity relationship between aromatic-structure ligands inhibiting fatty acid biosynthesis of the human Acetyl-CoA Carboxylase.

• Journal of the Korean Chemical Society
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• v.42 no.4
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• pp.378-382
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• 1998

A Quantitative Structure-Activity Relationship of 1-phenylcyclohexyl amine(PCA) and dexoxadral as a receptor has been investigated using semiempirical PM3 MO and Hyper Chem calculation. A set of 19 analogues of PCA was chosen for the study using a selection procedure aimed at minimizing the interparameter correlations, while ensuring that the frontier orbital covered the maximum possible range of LogP. The results show that the FOS and LogP is a good structural parameter to predict the maximum electroshock effective dose ($MES\;ED_{50}$) and toxicity dose ($TD_{50}$) for PCA derivatives.

• The Journal of the Convergence on Culture Technology
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• v.4 no.4
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• pp.343-348
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• 2018

Anthocyanin derivatives are an important of natural compounds responsible for the red, purple and blue colors in a large number of plants. This molecules are polymethoxy-derivatives of 2-phenylbenzopyrylium salts. Despite the beneficial properties of anthocyanins, the effectiveness of preventing or treating various diseases depends on bioavailability. Therefore, In this study, in order to investigate the electrical characteristics of anthocyanin derivatives, we investigated the electrochemical properties of derivatives by calculating the total energy, bandgap, net charge of anthocyanin derivatives using HyperChem8.0's PM3 method.

• The Journal of the Convergence on Culture Technology
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• v.6 no.4
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• pp.761-766
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• 2020

Phenylamine derivatives are substances that have a biochemical action and are widely applied as psychotropic drugs. In particular, with regard to the quantitative analysis of substances such as ephedrine, amphetamine, pentermine, and dopamine, many previous studies such as electrochemical, vacuum ultraviolet method, and gas chromatography have been conducted. However, there have not been many studies on the structural characteristics of molecular units. Therefore, In this study, we used (HyperChem8.0's, HC) semi-empirical PM3 method to calculate the total energy, band gap, electrostatic potential, and net charge of ephedrine, amphetamine, pentamine and dopamine to investigate the chemical properties of each derivative according to the molecular structure change. The results showed that for total energy -43,171.8, -32,9538.3, -36,407.3 and -43,061.2 Kcal/mol, respectively, while for band gaps, 10.16379377, 9.9531666, 9.7878002 and 9.0589282 eV. Also, for electrostatic potentials, 1.301~-0.045, 1.694~0.299, 0.694~-0.158 and 1.587~-0.048 respectively. Finally, looking at the distribution of net charges, the oxygen atoms, nitrogen atoms and carbon atoms were -0.312~-0.242, -0.161~-0.051 and +0.13~-0.12 respectively. These results are expected to lead to chemical action centered on phenyl radicals and oxygen and nitrogen atoms common to phenethylamine derivatives.

• Journal of the Korean Society of Industry Convergence
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• v.15 no.2
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• pp.59-63
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• 2012

Melatonin has been studied as a potential treatment of cancer, immune disorders, cardiovascular diseases, depression, seasonal affective disorder (SAD), circadian rhythm sleep disorders, sexual dysfunction and some forms of insomnia. Prolonged release melatonin has shown good results in treating insomnia in older adults. It may ameliorate circadian misalignment and SAD. Basic research indicates that melatonin may play a significant role in modulating the effects of drugs of abuse such as cocaine. A 2004 review found that melatonin significantly increased total sleep time in people suffering from sleep restriction. Therefore, in this study, in order to explain characteristics of melatonin, total energy, net charge, vibrational mode of melatonin are calculated by PM3 methods of HyperCam 6.0.

• Journal of the Korean Society of Industry Convergence
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• v.16 no.3
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• pp.69-74
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• 2013

Finasteride, ($5{\alpha}$, $17{\beta}$)-N-(1,1-dimethylethyl)-3-oxo-4-azaandrost-1-ene-17-carboxamide), is a 5a-reductase enzyme inhibitor. This enzyme converts testosterone to the more potent androgen, a-dihydrotestosterone. This molecules a logical medical treatment for benign prostatic hyperplasia (BPH), as it induced a reduction in serum dihydrotestosterone and prostatic specific antigen levels with a concomittant increase in blood testosterone concentration . Despite its widespread use, little has been published concerning its molecular properties. Therefore, in this study, in order to explain characteristics of finasteride, total energy, net charge, vibrational mode of melatonin are calculated by PM3 methods of HyperCam 8.0.

• Korean Chemical Engineering Research
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• v.58 no.2
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• pp.224-229
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• 2020

We propose a machine learning-based method for proactively detecting faults in LDPE processes and predicting equipment lifespan. It is important to detect and prevent unexpected faults in chemical processes in order to maximize safety and productivity. Since LDPE process is a high-pressure process up to 3,000 kg/㎠g or more, once ESD occurs, it can result in productivity loss due to increased maintenance periods. By collecting key variables operation data of the process and using unsupervised machine leaning methods, we developed a fault detection model which detected 4 ESDs 2.4 days prior to the occurrence. In addition, it was confirmed that the life expectancy of a hyper compressor can be predicted by using the physically significant key variables.

• Bulletin of the Korean Chemical Society
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• v.30 no.11
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• pp.2717-2722
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• 2009

The use of the classification and regression tree (CART) methodology was studied in a quantitative structure-activity relationship (QSAR) context on a data set consisting of the binding affinities of 39 imidazobenzodiazepines for the α1 benzodiazepine receptor. The 3-D structures of these compounds were optimized using HyperChem software with semiempirical AM1 optimization method. After optimization a set of 1481 zero-to three-dimentional descriptors was calculated for each molecule in the data set. The response (dependent variable) in the tree model consisted of the binding affinities of drugs. Three descriptors (two topological and one 3D-Morse descriptors) were applied in the final tree structure to describe the binding affinities. The mean relative error percent for the data set is 3.20%, compared with a previous model with mean relative error percent of 6.63%. To evaluate the predictive power of CART cross validation method was also performed.