• Bulletin of the Korean Chemical Society
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• v.30 no.3
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• pp.613-617
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• 2009

3D-QSARs for the inhibition activities against protox by herbicidal 2-N-phenylisoindolin-1-one derivatives were studied quantitatively using CoMFA and CoMSIA methods. The result of the statistical quality of optimized CoMSIA model 2 ($FF:\;{r^2}_{cv.};\;0.973\;&\;{r^2}_{ncv.};\;0.612$) was higher than that of CoMFA model 1 ($AF:\;{r^2}_{cv.};\;0.414\;&\;{r^2}_{ncv.};\;0.909$). Also, the relative contribution of the optimized CoMSIA model 2 showed the steric (24.6%), electrostatic (31.0%), hydrophobic (ClogP, 23.4%) and H-bond acceptor field (21.0%), respectively. From the results of the contour maps, the protox inhibition activities are expected to increase when steric favor and H-bond acceptor favor groups are substituted on $R_2$ position and positive favor group are substituted on $C_2,\;C_3,\;and\;C_5$ atom in phenyl ring of $R_2$ position. And the inhibition activities are expected to increase when hydrophobic favor group is substituted on $C_1,\;C_3$ atom in phenyl ring of $R_2$ position and $C_1$ atom of $R_2$ position and hydrophilic favor groups are substituted on $C_4$ atom in phenyl ring of $R_1$ position and the terminal group of $R_1$ position.

• Annals of Clinical Neurophysiology
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• v.21 no.1
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• pp.36-43
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• 2019

Background: Diabetic peripheral polyneuropathy (DPN) is associated with a variety of symptoms. Nerve conduction studies (NCSs) are considered to be the gold standard of nerve damage assessments, but these studies are often dissociated from the subjective symptoms observed in DPN patients. Thus, the aim of the present study was to investigate the correlations between NCS parameters and neuropathic symptoms quantified using the Michigan Neuropathy Screening Instrument (MNSI). Methods: Patients with type 2 diabetes mellitus (T2DM) with or without symptoms of neuropathy were retrospectively enrolled. Demographic data, clinical laboratory data, MNSI score, and NCS results were collected for analysis; DPN was diagnosed based on the MNSI score (${\geq}3.0$) and abnormal NCS results. Pearson's correlation coefficients were used to evaluate the relationships between MNSI score and NCS variables. Results: The final analyses included 198 patients (115 men and 83 women) with a mean age of $62.6{\pm}12.7$ years and a mean duration of diabetes of $12.7{\pm}8.4$ years. The mean MNSI score was 2.8 (range, 0.0-9.0), and 69 patients (34.8%) were diagnosed with DPN. The MNSI score was positively correlated with the median motor nerve latency and negatively correlated with the median motor, ulnar sensory, peroneal, tibial, and sural nerve conduction velocities (NCVs). When the patients were categorized into quartiles according to MNSI score, peroneal nerve conduction velocity was significantly lower in the second MNSI quartile than in the first MNSI quartile (p = 0.001). A multivariate analysis revealed that the peroneal NCV was independently associated with MNSI score after adjusting for age, sex, and glycosylated hemoglobin A1c (HbA1c) levels. Conclusions: The present results indicate that a decrease in peroneal NCV was responsible for early sensory deficits in T2DM patients.

• Journal of Physiology & Pathology in Korean Medicine
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• v.24 no.5
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• pp.898-902
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• 2010

This study is performed to report that oriental medical treatment was effective to the patient with piriformis syndrome after traffic accident. The patient was diagnosed as piriformis syndrome by considering clinical symptom, clinical history, physical examination, radiologic study and NCV EMG study. We applied acupuncture, herbal medicine, cupping, Chuna manipulation and exercise to the patient. After treatment, VAS decreased, and physical examination sign was disappeared. This result suggest that oriental medical treatment can be effective to piriformis syndrome.

• The Korean Journal of Physiology and Pharmacology
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• v.13 no.1
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• pp.55-59
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• 2009

Three dimensional quantitative structure activity relationship between diazabicyclo[4.2.0]octanes and nicotinic acetylcholine receptor($h{\alpha}4{\beta}2$ and $h{\alpha}3{\beta}4$) agonists was studied using comparative molecular field analysis(CoMFA) and comparative molecular similarity indices analysis(CoMSIA). From 11 CoMFA and CoMSIA models, CoMSIA with steric and electrostatic fields gave the best predictive models($q^2=0.926$ and 0.945, ${r^2}_{ncv}=0.983$ and 0.988). This study can be used to develop potent $h{\alpha}4{\beta}2$ receptor agonists with low activity on $h{\alpha}3{\beta}4$ subtype.

• Proceedings of the KIEE Conference
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• 2005.05a
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• pp.39-41
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• 2005

The population of diabetes is continuously increasing because of the economic development and the lifestyle modification. If diabetes become chronic condition, it can cause various complications. Among many other complications, diabetic foot is the most fatal issue since it may require amputation of the legs. Diabetic foot has three different types such as neuropathic, neuro-ischemic and ischemic. Among these types, patients of neuropathic foot experience sensory abnormality. Nerve conduction velocity (NCV) is used for diagnosing neuropathic foot but this method uses strong electric stimulus to cause severe pain to the patients In this study, two channel photo-plethysmography was used as noninvasive screening tool for distinguish neuropathic foot and normal group by observing blood flow of both finger and toe simultaneously.

• Bulletin of the Korean Chemical Society
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• v.32 no.7
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• pp.2433-2442
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• 2011

The three dimensional quantitative structure activity relationship (3D QSAR) models were developed using Comparative molecular field analysis (CoMFA), comparative molecular similarity indices analysis (CoMSIA) and docking studies. The fit of Quinazolinone antifolates inside the active site of modeled bovine dihydrofolate reductase (DHFR) was assessed. Both ligand based (LB) and receptor based (RB) QSAR models were generated, these models showed good internal and external statistical reliability that is evident from the $q^2_{loo}$, $r^2_{ncv}$ and $r^2_{pred}$. The identified key features enabled us to design new Quinazolinone analogues as DHFR inhibitors. This study is a building bridge between docking studies of homology modeled bovine DHFR protein as well as ligand and target based 3D QSAR techniques of CoMFA and CoMSIA approaches.

• Applied Biological Chemistry
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• v.48 no.4
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• pp.394-399
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• 2005

The comparative molecular field analyses (CoMFA) models for the herbicidal activities against barnyardgrass (Echinochloa crus-galli) and rice plant (Orysa sativa L.) by the substituent (R) on the hexahydroisoindol-1-one ring in a series of new 2-(4-chloro-5-(2-chloroallyloxy)-2-fluorophenyl)-3-thioalkoxy-2,3,4,5,6,7-hexahydroisoindol-1-one derivatives were conducted and discussed for selectivity between both plants. The statistical results of the two best models (B2 & R7) showed the best predictability for the herbicidal activities based on the cross-validated value $q_2(r^2cv.=0.529{\sim}0.755)$ and none cross-validated value $({r^2}_{ncv.}=0.937{\sim}0.945)$, respectively. Based on the findings, the predictability and fitness of the model (B2) for barnyard grass was better than that of the model (R7) for rice plant. From the two models and contour maps, it is revealed that the novel selective character for herbicidal activity between the two plants depend on the electrostatic field and steric field for the substituent of ortho-positions on the S-phenyl group as R-substituent in hexahydroisoindol-1-one ring.

• Journal of the Society of Cosmetic Scientists of Korea
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• v.30 no.4 s.48
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• pp.491-497
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• 2004

Holographic quantitative structure activity relationships (HQSAR) between the melanogenesis inhibitory activities of alkyl-3,4-dihydroxybenzoate (A) and N-Alkyl-3,4-dihydroxybenzamide (B) derivatives were analyzed and discussed. The statistical results of HQSAR model for the activities showed the best predictability of the activities based on the cross-validated $r^2_{cv}\;(q^2=0.674),$ non-cross-validated, conventional coefficient $(r^2_{ncv}=0.936).$ The melanogenesis inhibitory activities and hydrolytic reactivity of (A) were slightly higher than that of (B) (A>B) and the activities depends upon the $R_1-substituents\;(R_1>R_2).$ It has been found using frontier molecular orbital (FMO) theory that the hydrolysis reactions of (A) and (B) proceeded to an orbital-controlled reactions, while the nucleophillc addition-elimination reactions $(Ad_{N-E})$ between LUMO energy of (A) and (B) and HOMO energy of water molecule are occurred.

• Journal of Digital Convergence
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• v.12 no.6
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• pp.425-432
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• 2014

The purpose of this study was to examine the effect of myofascical release (MR) on the degree of pain and nerve conduction velocity (NCV) in middle-aged women. Participants were 28 middle-aged women and MR carried out three times (1, 3, 5 day) at intervals of two times. We did survey about changes of pain before the MR and how they changed after the MR. Also measured pressure pain threshold (PPT) and visual analogue scale (VAS) by using the algometer at trapezius muscle. In median nerve, we did motor nerve conduction velocity (MNCV) test and sensory nerve conduction velocity (SNCV) test for measuring incubation period, amplitude and nerve conduction. The most painful time was 18~21 and the most painful part was shoulder. The pain scale, PPT and VAS after the MR had significantly decreased than before the MR. The latency was significantly decreased and the amplitude was significantly increased in the MNCV and the latency was significantly decreased in the SNCV after the MR. Also it was effective in ameliorating pain scale and latency of NCV. Consequently, the MR can be effective in prevent pain scale caused by fatigue in middle-aged women as replacement therapy.

• Reproductive and Developmental Biology
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• v.32 no.3
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• pp.141-146
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• 2008

To search a new porcine pheromonal odorant, the models of four type (2D-QSAR, HQSAR, CoMFA & CoMSlA) were derived from quantitative structure-activity relationship (QSAR) between tetrahydrofuran-2-yl family compounds and their observed binding affinity constants (Obs.p$[Od]_{50}$). The optimized CoMFA model (predictability; $r^{2}_{cv.}(q^2)$=0.886 & correlation coefficient: $r^{2}_{ncv.}$=0.984) from ligand based approaches was confirmed as the best model among them. The $N^{1}$-allyl-$N^{2}$-(tetrahydrofuran-2-yl)methyl)oxalamide (P1), 2-(4-trimethylammoniummethylcyclohexyloxy)tetrahydrofurane (P5) and 2-(3-trimethylammoniummethylcyclohexyloxy)tetrahydrofurane (P6) molecules predicted as porcine pheromonal odorant by the CoMFA model were showed relatively high binding affinity constant values (Pred.p$[Od]_{50}=8{\sim}10$) and very lower toxicity values against some sorts of toxicity.