• Environmental Analysis Health and Toxicology
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• 제14권3호
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• pp.103-111
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• 1999

To effectively predict the lipophilicity, the aryl hydrocarbon receptor (AhR) affinity, and TEF (Toxic equivalency factor) of dioxins by geometrical descriptors, the multiple linear regression methods with the forward selection and backward elimination were employed with statistical validity. The lipophilicity, the Ah receptor binding affinity, and the toxic equivalency factor of dioxins could be predicted using some geometrical descriptors.

• 제어로봇시스템학회:학술대회논문집
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• 제어로봇시스템학회 2002년도 ICCAS
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• pp.89.5-89
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• 2002

The technology to predict new chemical compounds by using properties of already known compounds is a kind of data mining and an important technology in chemical industrial fields. Many knowledge have been accumulated in the fields, and especially nowadays in the field of medicine development industry, the technology is connected with the post genome technology, and generates a new conception, physiome. The word is defined as followings. It is the quantitative and integrated description of the functional behavior of the physiological state of an individual or species. The physiome describes the physiological of the normal intact organism and is built on information and structure, that is geno...

• Bulletin of the Korean Chemical Society
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• 제33권6호
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• pp.2063-2066
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• 2012

• 대한약학회:학술대회논문집
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• 대한약학회 2003년도 Proceedings of the Convention of the Pharmaceutical Society of Korea Vol.2-2
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• pp.181.3-181.3
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• 2003

Comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) were performed on 60 PPAR-g agonists. Partial Least Squars (PLS) analysis produced good predicted models with $q^2$ value of 0.62 (SDEP=0.33, F value=93.22, $r^2$=0.92) and 0.56 (SDEP=0.47 F value=27.65, $r^2$=0.86), respectivly. The key spatial properties were detected by careful analysis of the isocontour maps.

• 대한약학회:학술대회논문집
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• 대한약학회 2003년도 Proceedings of the Convention of the Pharmaceutical Society of Korea Vol.2-2
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• pp.186.1-186.1
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• 2003

Bradykinin is an autocoid related to acute and chronic pain and inflammation. The non-peptide bradykinin antagonists are of interest as novel anti-inflammatory therapeutics. Some active compounds such as FR 173657, LF 160687, and bradyzide were reported very recently. In our search for the new bradykinin antagonists, we designed and synthesized the iminodiacetic acid derivatives having two or three amide bonds and lipophilic ring system in each molecule. Liquid phase combinatorial synthesis using the iminodiacetic acid template gave diverse individual compounds rapidly and efficiently on a 10-50 mg scale. (omitted)

• 대한약학회:학술대회논문집
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• 대한약학회 2002년도 Proceedings of the Convention of the Pharmaceutical Society of Korea Vol.2
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• pp.356.2-356.2
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• 2002

The structure of 1-phenyl-2-substituted thiourea derivatives have been studied and optimized for their cytotoxic activity. The three dimensional quantitative structure activity relationship (3D-QSAR) was investigated using comparative molecular field analysis (CoMFA). The result suggested that electrostatic and steric factors of 2-alkylureido-1-phenyl propanol derivatives were correlated well with cytotoxic activity. (omitted)

• Bulletin of the Korean Chemical Society
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• 제31권5호
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• pp.1355-1360
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• 2010

In order to search new inhibitors against farnesyl protein transferase (FPTase), a series of 2,3-bis-benzylidenesuccinaldehyde derivatives (1-29) were synthesized and their inhibition activities ($pI_{50}$) against FPTase were measured. From based on the reported results that the inhibitory activities of dimers 2,3-bis-benzylidenesuccinaldehydes were higher than those of monomers cinnamaldehydes, 3D-QSARs on FPTase inhibitory activities of the dimers (1-29) were studied quantitatively using comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) methods. The statistical qualities of the optimized CoMFA model II ($r^2{_{cv.}}$= 0.693 and $r^2{_{ncv.}}$= 0.974) was higher than those of the CoMSIA model II ($r^2{_{cv.}}$ = 0.484 and $r^2{_{ncv.}}$ = 0.928). The dependence of CoMFA models on chance correlations was evaluated with progressive scrambling analyses. And the inhibitory activity exhibited a strong correlation with steric factors of the substrate molecules. Therefore, from the results of graphical analyses on the contour maps and of predicted higher inhibitory active compounds, it is suggested that the structural distinctions and descriptors that contribute to inhibitory activities ($pI_{50}$) against FPTase will be able to applied new inhibitor design.

• 대한환경공학회지
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• 제33권7호
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• pp.492-500
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• 2011

육상양식장에서 항생제에 대한 내성을 가진 균을 분리하여 다양한 항생제에 대한 내성특성을 확인하고, 전자빔의 조사에 따른 내성균의 항생제 내성 특성변화와 살균효능에 관한 연구를 수행하였다. 메기, 송어, 뱀장어, 미꾸라지양식장의 배출수에서 분리된 균주 중 Aeromonas sp., Citrobacter sp., Bacillus sp., Marinobacter sp., Pantoea sp., Pseudomonas sp., Enterobacter sp.가 다제내성균으로 확인되었다. 양식장 배출수에서 분리한 균주 중 한가지의 항생제 내성을 가지고 있는 균은 41.7%이며, 2가지 이상의 항생제 내성을 가지고 있는 균은 58.3%로 나타났다. Quantitative Structure Analysis Relationship (QSAR) model에 의한 평가는 실험값과 매우 유사하여 독성 평가의 간접적인 지표로 이용될 수 있음을 알 수 있었다. 항생제 내성균에 대해 전자빔을 조사한 결과 1 kGy 이내의 선량에서 살균효율이 99.9%로 강한 살균력을 확인할 수 있었다.

• 통합자연과학논문집
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• 제8권4호
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• pp.285-292
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• 2015

LIM kinases belong to the serine/Threonine kinase family. The members of the LIM kinase (LIMK) family include LIMK 1 and 2 which are involved in the regulation of actin polymerisation and microtubule disassembly. LIMK1 was shown to be involved in cancer metastasis, while LIMK2 activation promotes cells cycle progression. Since LIMK2 plays a vital role in many disease conditions such as pulmonary hypertension, cancer and viral diseases, and till date there are not much selective inhibitors been reported, LIMK2 becomes an interesting therapeutic target among the kinases. 3D QSAR study was carried out on a series of pyrrolopyrimidines based derivatives as LIMK2 inhibitors. A reasonable CoMFA ($q^2$=0.888; ONC=3; $r^2$=0.974) with good statistical values was developed. The developed model was validated using 1000 runs of boostrapping and was found to be predictable. The results of CoMFA contour map analysis suggested that the bulky substitution at $R_4$ and $R_5$ position are highly desirable to increase the activity. Similarly, positive substitution at $R_3$ position is also required to increase the activity. It is also noted that bulky substitution at $R_1$ position must be avoided. Our results could provide valuable information to enhance the activity of the LIMK2 inhibitors and to design potent pyrrolopyrimidines derivatives.

• Applied Biological Chemistry
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• 제50권2호
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• pp.127-131
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• 2007

일련의 새로운 3-benzylidenemyosmine 유도체들의 구조 변화와 미국 바퀴벌래(Periplaneta. americana L.)의 nicotin acetylcholine 수용체 (nAChRs) 사이의 결합 친화력 상수에 관한 정량적인 구조와 활성과의 관계를 분자 홀로그램(H) QSAR 방법으로 검토하였다. 친화력 상수에 관하여 가장 양호한 HQSAR 모델은 분자조각 크기 5${\sim}$8 bin 조건에서 유도된 모델(IV-2)이었다. HQSAR 모델(VI-2)은 높은 예측성(q$^2$=0.507)과 상관성(r$^2_{nev.}$=0.944)에 근거하여 양호한 통계값들을 나타내었다. 그리고 HQSAR 기여도로부터 결합 친화력 상수는 분자내 anabaseine 고리에 의존적이었으며 결합 친화력성이 높은 화합물들이 최적화된 모델(VI-2)에 의하여 설계되었다.