• Applied Biological Chemistry
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• 제51권1호
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• pp.38-43
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• 2008

시들음병균(Fusarium oxysporum)의 살균활성에 관한 N-phenylbenzenesulfonamide 유도체들의 3차원적인 정량적 구조-활성관계(3D-QSARs)들을 비교 분자장 분석(CoMFA)과 비교분자 유사성 지수분석(CoMSIA) 방법으로 각각 검토하였다. 전반적으로 CoMFA 모델들이 CoMSIA 모델들 보다 좋은 통계값을 나타내었다. 그리고 최적의 CoMFA 2 모델($r^2\;_{cv.}=0.523$ 및 $r^2\;_{ncv.}=0.956$)의 정보에 따라 살균활성은 주로 정전기장에 의존적이었다. 또한 최적의 CoMFA 2 모델에 의한 등고도 분석결과로부터 N-phenyl 고리상 R4-치환기의 입체성과 양전하를 선호하는 성질이 시들음병균의 살균활성에 기여할 것으로 예상되었다.

• 대한화장품학회지
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• 제31권1호
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• pp.91-96
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• 2005

일련의 alkyl-3,4-dihydroxybenzoate (A)와 N-alkyl-3,4-dihydroxybenzamide (B) 유도체들의 치환기(R1 및 R2) 변화에 따른 피부 감작성과의 관계를 HQSTR 방법으로 분석하였다. 유도된 피부 감작성에 관한 HQSTR 모델은 매우 양호한 예측성(cross-validated $r^2_{cv}.,\;q^2=0.744$)과 적합성(non-cross-validated, $r^2_{ncv}$. =0.978)을 나타내었다. 이들 두 화합물은 멜라닌 생성 저해 활성이 클수록 피부 감작성이 낮은 반비례적인 경향을 보였으며 R1-치환기 사슬 중 C1 ${\~}$ C3 원자 부분은 피부 감작성에 기여하지 않는 경향을 나타내었다. 따라서 ester (A)는 amide (B)보다 피부 감작성이 낮으나(AB) 특징을 나타내므로 미백제의 활성 성분으로서 매우 이상적인 화합물임을 알았다.

• 농업과학연구
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• 제34권2호
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• pp.171-179
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• 2007

The new insecticidal active molecules from the based on the holographic quantitative structure-activity relationships (HQSAR) between a series of $1-(R_1)-2-(n-octyl)-3-(R_2)$, $3-(R_3)-pseudothiourea$ derivatives and their insecticidal activities against Diamond-back moth (Plutella Xylostella Linnaeus) were designed and discussed quantitatively. The most active molecule from the based graphical analyses of atomic contribution maps with the optimized HQSAR C-1 model ($q^2=0.764$ & $r^2{ncv}=0.942$) was 1-(n-butyl)-2-(t-butyl)-3,3-diisopropylpseudothiourea (P1: $pI_{50}=5.30$, $IC_{50}=1.397ppm$). Therefore, it is suggested that the new designed molecule would increased the activity as much as 23.5 times as compared to X=n-octyl substituent 17($pI_{50}=4.00$, $IC_{50}=32.86ppm$) which was the highest active molecule in training set compounds.

• Annals of Clinical Neurophysiology
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• 제4권2호
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• pp.146-148
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• 2002

Progressive systemic sclerosis (PSS) is a multi-systemic disorder characterized by abundant fibrosis of the skin, blood vessels, and visceral organs. But it rarely affects the peripheral nervous system. We report a 36-year-old man of painful trigeminal neuropathy as a complication of PSS. He was referred from Rheumatology for the evaluation of abruptly developed bilateral facial pain. He had facial hypesthesia and paresthesia on neurologic examinations. In the blink reflex, ipsilateral and contralateral R1 and R2 responses were not detected during bilateral supraorbital stimulation. But normal latency and CMAP amplitude of facial NCV were found. Under the impression of trigeminal neuropathy caused by PSS, steroid therapy was tried, and his clinical symptoms and electrophysiologic findings were improved. PSS could be the cause of the painful trigeminal neuropathy.

• 대한의생명과학회지
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• 제17권4호
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• pp.313-319
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• 2011

Diabetes mellitus (DM) leads to a variety of complications and thus we have retrospectively studied to investigate problems of nerve conduction velocity (NCV) study and the heart in the patients with type-II DM. Blood glucose and blood pressure levels were higher in DM group than in Non-DM group. We found that several latencies were delayed in motor conduction study of upper (median and ulnar nerve) and lower extremities (peroneal and tibial nerve), whereas amplitudes and NCVs were decreased in DM group compared with Non-DM group. Latencies of sensory conduction study in upper and lower extremities (sural nerve) were delayed, while amplitudes and NCVs were lower in DM group than in Non-DM group. Abnormal percent of the electrocardiogram was higher in DM group than in Non-DM group. This retrospective study suggests that type-II DM can cause a damage effect on the peripheral nerve and the heart function.

• The Korean Journal of Physiology and Pharmacology
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• 제13권6호
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• pp.511-516
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• 2009

A series of substituted 2-arylnaphthyridin-4-one analogues, which were previously synthesized in our laboratory, were evaluated for their in vitro cytotoxic activity against human lung cancer A549 and human renal cancer Caki-2 cells using MTT assay. Some compounds (11, 12, and 13) showed stronger cytotoxicity than colchicine against both tumor cell lines, and compound 13 exhibited the most potent activity with $IC_{50}$ values of 2.3 and $13.4\;{\mu}M$, respectively. Three-dimensional quantitative structure activity relationship (3D-QSAR) studies of comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) were performed. Predictive 3D-QSAR models were obtained with $q^2$ values of 0.869 and 0.872 and $r^2_{ncv}$ values of 0.983 and 0.993 for CoMFA and CoMSIA, respectively. These results demonstrate that CoMFA and CoMSIA models could be reliably used in the design of novel cytotoxic agents.

• Bulletin of the Korean Chemical Society
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• 제34권3호
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• pp.899-906
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• 2013

Using generated conformations from docking analysis by Gold algorithm, some 3D-QSAR models; CoMFA and CoMSIA have been created on 39 N-benzoylated phenoxazines and phenothiazines, including their S-oxidized analogues. These molecules inhibit the polymerization of tubulin into microtubules and thus they have been studied for the development of antitumor drugs. Training set for the CoMFA and CoMSIA models using 30 docked conformations gives $q^2$ Leave one out (LOO) values of 0.756 and 0.617, and $r^2$ ncv values of 0.988 and 0.956, respectively. The ability of prediction and robustness of the models were evaluated by test set, cross validation (leave-one-out and leave-ten-out), bootstrapping, and progressive scrambling approaches. The all-orientation search (AOS) was used to achieve the best orientation to minimize the effect of initial orientation of the structures. The docking results confirmed CoMFA and CoMSIA contour maps. The docking and 3D-QSAR studies were thoroughly interpreted and discussed and confirmed the experimental $pIC_{50}$ values.

• 음성과학
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• 제5권2호
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• pp.139-159
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• 1999

The purposes of this study are two-folds: to find out the acoustic features of Korean stops in various utterance positions and their influence on the neighbouring segments. Korean stops($/p,\;p',\;p^{h};\;t,\;t',\;t^{h};\;k,\;k',\;k^{h}/$) are examined from CV, $V_1CV_2,\;V_1NCV_2,\;V_1LCV_2$ sequences. Three speakers (two male and one female speakers of Seoul dialect) served as subjects for the present study. VOT, closure duration of the target stops and duration of the neighbouring segments were measured from acoustic data. The results can be summarized as follows. First, stops show different temporal aspects depending on their place of articulation as well as their voice types. Velar stops tend to have shorter closure duration and longer VOT due to relatively slower movement of the articulator (i.e. tongue body) and higher supraglottal air pressure during the closure, respectively. Second, temporal aspects of the neighbouring segments appear to be influenced by the voice type of stop. The preceding segment tends to be longer when a stop has shorter duration. On the other hand, the following segment tends to be shorter, when a stop has longer VOT.

• Bulletin of the Korean Chemical Society
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• 제31권11호
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• pp.3297-3300
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• 2010

In this study, the 3D-QSARs (three-dimensional quantitative structure-activity relationships: CoMFA and CoMSIA) between structural changes of N-phenyl-O-phenylthionocarbamate analogues (1-30) and their fungicidal activities against the capsicum phytophthora (Phyophthora capsici) fungi were analyzed, then considered quantitatively in terms of minimum structural requirements for fungicidal evaluation. The statistical qualities ($r^2_{cv.}$ = 0.510 and $r^2_{ncv.}$ = 0.948) of the optimal CoMFA 1 model are improved over the other models in the conditions of field combinations, and the two alignments. In the optimal CoMFA 1 model, relative contribution percentages of the CoMFA field were: steric field, 52.3%; electrostatic field, 37.8%; hydrophobic field, 9.9%. Results were similar for the CoMFA 2 model. Therefore, the steric field of the analogues had the highest contribution ratio for fungicidal activity. Specifically, with the contour map of steric fields, the fungicidal activity increased when bulky steric Y-substituents were introduced to the meta-position on the N-phenyl ring and small steric Y-subsituents were introduced to its para-position.

• 농업과학연구
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• 제35권1호
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• pp.33-40
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• 2008

The structural characteristics that influence on the fungicidal activities of N-phenylbenzenesulfonamide (1~24) and N-phenyltheinylsulfonamide (25~30) derivatives against Dampping-off (Pythium ultimum) were discussed quantitatively using the models of molecular holographic quantitative structure-activity relationships (HQSAR). From the based on these findings, the statistical results of the optimized HQSAR F-3 model showed better predictablity ($r^2_{cv.}$ or $q^2=0.581$) and correlation coefficient ($r^2_{ncv.}=0.963$). And, from the analytical results of the atomic contribution maps on the fungicidal activities, the most active compound is $R_1=2-fluoro-4-chloro$ substituent (4) and the most inactive one is $R_1=4-methoxy$ substituent (20). It was found that the 2-fluoro-4-chlorophenyl group as a $R_1$-group was an important structure and a characteristic factor not only for herbicidal activity but also for fungicidal activity.