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레티노익 산의 형태와 구조-활성 관계 -레티노벤조익 산-
이종달,이인자,Rhee, Jong-Dal,Rhee, In-Ja 대한약학회 1994 약학회지 Vol.38 No.3
The structure-activity relationships of (E)-chalcone-4-carboxylic acids, flavone-4'-carboxylic acids, two types of aromatic amides, terephthalic monoanilides, and (arylcarboxamido)benzoic acids, which were made by Shudo group, are discussed by conformation analysis(AM1) of retinoic acid and those compounds. Conformer of each compound is superimposed on the conformationally restricted compound, 4-(6,7,8,9-tetrahydro-6,6,9,9-tetramethyl-4H-4-oxonaphto[ 2,3-b]pyran-2-yl) benzoic acid(Fv80), possessing the strongest differentiation-inducing activity on human promyelocytic leukemia cells HL-60. The results indicated that the lengths between the carboxylic carbon and the two 6, 9 carbons binding to dimethyl, 1.20 nm and 1.09 nm, as well as the planarity of molecule are very important factors for the activity, especially 1.20 nm. In the case of the recently synthesized azulenic retinoic acids by Sato, et al. in 1993, the distance probably is also important, resulted from superimposing them on a Ch55 conformer and Fv80. The distance 1.0 nm is also important in Ch55. Several conformers of all-trans retinoic acid (RA) are well superimposed on the almost non-flexible Fv80, RA, 9-cis RA, and, specifically s-10,12 cis RA. And a simple hexangular model of RA is suggested to draw RA conformers easily without computer drawing model or molecular model.
소염제로서의 살리씰산유도체의 구조-활성 상관관계에 관한 양자화학적 해석
이종달(Jong Dal Rhee),구본기(Bon Ki Koo) 대한약학회 1989 약학회지 Vol.33 No.2
Salicylic acids as anti-inflammatory agents were analyzed by ab initio, quantum chemical methods to study the possible modes of binding to the receptor. As the result of multiple regression analysis of reactivity indices and interpretation of normalized frontier orbital charges of drugs, potency seems to be related to energy of HOMO and LUMO at the 5 position of benzene ring, and in the 5-phenyl substituted case, the para position of substituting ring is important. The binding occurs first at the positive site of its receptor. The charge density exhibited by the frontier orbitals suggests that charge moves from receptor site to carboxyl group. The electrostatic orientation effect makes an important contribution to the binding of the active molecules to their receptors. Also the electrostatic potential model may be able to rationalize the source of activity or inactivity of the drugs under investigation.
이종달(Jong Dal Rhee),도성탁(Seong Tak Doh) 대한약학회 1997 약학회지 Vol.41 No.3
Molecular mechanics and conformation search methods were carried oyt to investigate the relationship between conformations and thromboxane synthetase ingibitory activities of omega-pyridylalkenoic acids. The initial geometries of omega-pyridylalkenoic acids and heme part of cytochrome P-450 were obtained from MM+ geometry optimization. The bond lenths and angles were not varied by step during the conformation searching. Stable conformers of some omega-pyridylalkenoic acids were obtained by comformational search method. The distances were 8.5~10.8 Angstrom between N atom at 3-position of pyridine ring and C atom at carboxylic group of stable omega-pyridylalkenoic acids. The conformations of omega-pyridylalkenoic acids and heme part complex were determined by same method. In theses structures, benzene ring and ethylene group in omega-pyridylalkenoic acids are making the structure more rigid and increase inhbitory activity. The electron donating groups in C atom shich is connected to pyridine ring also increase activity.
양자화학적 계산에 의한 살리씰산유도체의 정량적 구조-활성 상관관계
이종달(Jong Dal Rhee) 대한약학회 1988 약학회지 Vol.32 No.1
QSAR of Salicylic acid derivatives, as anti-inflammatory agent, classified into Group I (not-having-5-phenyl ones) and Group II (having-5-phenyl ones) were investigated by quantum chemical calculations. The results are below: not significant statistically for both of Group I and Group II, but significant for each Group. potency=-8.46X5(+/-4.05) + 1.639(+/-0.5) n=5 r=0.77 se=0.31 for Group I. Where X5 means charge of carbon atom bonded to hydroxyl radical. potency=-O.16X19(+/-0.17) + 7427.38HO(+/-10.18) - 6629.85X15(+/-11.70) + 4977.40X10(+/-33.78) + 351.51X5(+/-4.41) + 3378.84(+/-13.13) n=7 r=O.99 se=0.019 for Group II. where X19 and X15 stand for charges of the para carbon and the first carbon atoms in phenyl radical, respectively and X10, charge of carboxylic carbon atom, HO, HOMO energy. It seems to be possible to qualitatively predict potency of drug by Pearson''s HSAB theory. It means that drug should possess low LUMO energy and high HOMO energy.
Cyclooxygenase-1과 Cyclooxygenase-2에 대한 4,5-Diarylpyrroles의 Docking Mode
이종달(Jong Dal Rhee),도성탁(Seong Tak Doh),구본기(Bon Ki Koo) 대한약학회 1999 약학회지 Vol.43 No.6
Dockings of 4,5-diarylpyrrroles into cyclooxygenase-1 and cyclooxygenase-2 were carried out by GOLD program. The sulfonyl groups bonded to 5-phenyl ring of 4,5-diarylpyrrroles are directed to Arg513 of COX-2 and Tyr385 of COX-1. COX-2 docking modes of pyrroles are different from COX-1. Tyr385 and Argl2O of COX-1 and COX-2 have been recognized as important residues. Val523 of COX-2 may be also important. A new COX-2 selective inhibitors could be designed from the docking study.
분자궤도 함수이론에 의한 니코틴 특이 니트로사민과 핵산염기와의 가능한 상호작용에 관한 연구(I) 니트로소놀니코틴과 그 대사중간물질
이종달(Jong Dal Rhee) 대한약학회 1982 약학회지 Vol.26 No.3
The intermediate of N''-nitrosonornicotine may bind to the guanine moiety of a G-C base pair. The hydrogen bond of the base pair may be broken and a new hydrogen bond can form between the intermediate and the guanine. It results in the "short" type of DNA repair.
트롬복산 A2와 트롬복산 A2 수용체 길항제의 활성형태
이종달(Jong Dal Rhee),도성탁(Seong Tak Doh) 대한약학회 1997 약학회지 Vol.41 No.6
Conformational analyses on thromboxane A2 (TxA2) and thromboxane A2 receptor antagonists (TxRA) were carried out by molecular mechanics method. Based on the assumption that active conformer is the nonintrahydrogen bonding and more stable former of TxA2 and TxRA, the molecular structural requirements for potent TxA2 receptor antagonists are like below: 1) The distance is 5.0-5.6 A.U. between C atom of carboxyl group and S atom of sulfonyl group or C atom which is bonded to hydroxyl group in the active conformers. 2) The putative active conformers of TxA2 and TxRAs are hairpin-like forms.
김종오(Jong Oh Kim),권기철(Qi Zhe Quan),이종달(Jong Dal Rhee),최한곤(Han Gon Choi),용철순(Chul Soon Yong) 한국약제학회 2000 Journal of Pharmaceutical Investigation Vol.30 No.3
The purpose of this work is to develop a transurethral suppository containing prostaglandin E₁ (PGE₁), which stabilizes the drug, gives no irritation to physiological body and enhances the erectile response of PGE₁. PGE₁ transurethral suppositories were prepared with various amounts of compositions such as saturated polyglycolysed glyceride (Suppocire^ⓡ AP, SAP), polyoxyethylene hydrogenated castor oil (HCO-50) and ethanol. The melting points, viscosities and PGE₁ release of the suppositories were investigated. Ocular irritation test was carried out after application of PGE₁ suppository to rabbit`s eye. The intracavernous pressure (ICP), penile length and duration of erectile response were determined after transurethral administration of PGE₁ suppository and compared with those after intracavernosal injection of PGE₁ solution to cats. HCO-50 hardly affected the melting points and viscosities of PGE₁ suppositories. Additionally, PGE₁ transurethral suppositories, whose melting point ranges was 34-35℃, was speedily melted in physiological body. HCO-50 significantly decreased the dissolution rates of PGE₁ from the suppositories. Dissolution mechanism analysis showed the release of PGE₁ was proportional to the square root of time, indicating that PGE₁ might be released from the suppositories by Fickian diffusion. The release rate of PGE₁ from PGE₁ suppository [PGE1/SAP/HCO-50/ethanol (1/94.5/2.5/2%)] was about 80% within 2h. This PGE₁ suppository gave no significant irritation to the ocular tissue, expecting that it gave no irritation to the urethral tissue less sensive than ocular tissue. Furthermore, PGE₁ in this suppository was stable at 4℃ for 2 years. This suppository increased the ICP and penile erection similar to those of injectable PGE₁ solution. However, it gave 2.5-fold increased duration of erectile response than injectable PGE₁ solution. Our results suggested that it gave more effective erectile response than injectable PGE₁ solution in cats. It is concluded that this PGE₁ suppository with good safety, excellent stability and enhanced erectile response, could be a more effective and convenient transurethal delivery system of PGE₁.