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Kim, Sang-Uk,Chi, Myung-Whan,Yoon, Chang-No,Sung, Ha-Chin Korean Society for Biochemistry and Molecular Biol 1998 Journal of biochemistry and molecular biology Vol.31 No.5
A new set of functional group interaction energy descriptors relevant to the ACE (Angiotensin-Converting Enzyme) inhibitory peptide, QSAR (Quantitative Structure Activity Relationships), is presented. The functional group interaction energies approximate the charged interactions and distances between functional groups in molecules. The effective energies of the computationally derived geometries are useful parameters for deriving 3D-QSAR models, especially in the absence of experimentally known active site conformation. ACE is a regulatory zinc protease in the renin-angiotensin system. Therapeutic inhibition of this enzyme has proven to be a very effective treatment for the management of hypertension. The non bond interaction energy values among functional groups of six-feature of ACE inhibitory peptides were used as descriptor terms and analyzed for multivariate correlation with ACE inhibition activity. The functional group interaction energy descriptors used in the regression analysis were obtained by a series of inhibitor structures derived from molecular mechanics and semi-empirical calculations. The descriptors calculated using electrostatic and steric fields from the precisely defined functional group were sufficient to explain the biological activity of inhibitor. Application of the descriptors to the inhibition of ACE indicates that the derived QSAR has good predicting ability and provides insight into the mechanism of enzyme inhibition. The method, functional group interaction energy analysis, is expected to be applicable to predict enzyme inhibitory activity of the rationally designed inhibitors.
Yoon, Chang No,Chi, Myung Whan,Kim, Sanguk,Sung, Ha-Chin The Korea Science and Technology Center 1998 BMB Reports Vol.31 No.5
A new set of functional group interaction energy descriptors relevant to the ACE (Angiotensin-Converting Enzyme) inhibitory peptide, QSAR(Quantitative Structure Activity Relationships), is presented. The functional group interaction energies approximate the charged interactions and distances between functional groups in molecules. The effective energies of the computationally derived geometries are useful parameters for deriving 3D-QSAR models, especially in the absence of experimentally known active site conformation. ACE is a regulatory zinc protease in the renin-angiotensin system. Therapeutic inhibition of this enzyme has proven to be a very effective treatment for the management of hypertension. The nonbond interaction energy values among functional groups of six-feature of ACE inhibitory peptides were used as descriptor terms and analyzed for multivariate correlation with ACE inhibition activity. The functional group interaction energy descriptors used in the regression analysis were obtained by a series of inhibitor structures derived from molecular mechanics and semi-empirical calculations. The descriptors calculated using electrostatic and steric fields from the precisely defined functional group were sufficient to explain the biological activity of inhibitor. Application of the descriptors to the inhibition of ACE indicates that the derived QSAR has good predicting ability and provides insight into the mechanism of enzyme inhibition. The method functional group interaction energy analysis, is expected to be applicable to predict enzyme inhibitory activity of the rationally designed inhibitors.
Angiotensin 변환 효소 억제제인 Captopril 유도체들의 구조와 활성관계 연구 수용액상의 분자동력학적 연구의 중요성
박종세(Jong Sei Park),지명환(Myung Whan Chi),윤창노(Chang No Yoon),진창배(Chang Bae Jin) 한국응용약물학회 1994 Biomolecules & Therapeutics(구 응용약물학회지) Vol.2 No.1
In order to investigate the structure-activity relationships of the stereoisomers of angiotensin converting enzyme inhibitors, captopril and its derivatives were selected as model compounds. In vitro enzymatic activities of them depend on the symmetry at the asymmetric carbons. Especially, the alanyl carbon should have the S configuration to be biologically active. But the demethylated captopril having the achiral carbon also shows the activity although it is less active than captopril. Seven stereoisomers of captopril and its derivatives were chosen and their acidic and ionic forms were used for molecular dynamics simulations. Four computer simulations were practiced for each model compound in order to obtain the good condition for simulation to explain the experimental structure-activity relationships. From the computer simulation results, relativistic movements of three well-known pharmacophoric sites, carboxylate carbon, carbonyl oxygen, and sulfur atoms, were analyzed. Good results were obtained from the aqueous solution molecular dynamics simulation with ionic forms of model compounds. Active model compounds have the pharmacophoric areas of 6.08 to 6.38 Ų and the similarity in the geometrical data. But inactive ones have the largely deviated values of 4.51 to 4.87Ų from those of active ones.
개(犬)에서의 腎臟移植 硏究 : 移植腎의 病理組織所見 및 常壓低溫灌流保存에 關하여
金洙泰,金晋煥,金宇基,朴哲圭,洪俊浩,吳壽明,兪明鍾,金鏞日,朴容眩,蔣舜明,池堤根 최신의학사 1970 最新醫學 Vol.13 No.3
Canine renal transplantation was done in this laboratory in 1969. 1. The six dogs of fourteen autografts were observed for six months. All of them showed weight gain from the postoperative immediate debilitated states at the end of postoperative one month. 2. The five dogs of renal homografts into an untreated recipients with immunosupnressive drug survived for seven days on the average. 3. In the eight cases of inguinal homografts treated with azathioprine or azathioprine and prednirsolone, the transplanted kidneys could discharge clear urine for 15 days on the average from -the ureterostomy on the abdominal wall. One of them continued urination until the postoperative 24th day at the time. of removing the graft. 4. The kidneys perfused using continuous flow rate of 320 m1/hr for three or four hours with 4°C 1,000 ml of Ringer's lactate solution containing heparin 50mg and procaine t gm revealed almost normal histological architectures. 5. The six homografts perfused for three hours using the above stated method could discharge clear urine for 4. 5 days on the average. One of them continued clear urination until the postoperative 7th day at the time of removing the graft. 6. The six homografts perfused for four hours using the same method continued urination for 3.8 days except one kidney which was missed due to death of the recipient from severe bleeding from the surface of the kidney within 24 hours after transplantation.
Sung, Ha Chin,Kim, Sang Uk,Yoon, Chang No,Chi, Myung Whan 생화학분자생물학회 1999 BMB Reports Vol.31 No.5
A new set of functional group interaction energy descriptors relevant to the ACE (Angiotensin-Converting Enzyme) inhibitory peptide, QSAR (Quantitative Structure Activity Relationships), is presented. The functional group interaction energies approximate the charged interactions and distances between functional groups in molecules. The effective energies of the computationally derived geometries are useful parameters for deriving 3D-QSAR models, especially in the absence of experimentally known active site conformation. ACE is a regulatory zinc protease in the renin-angiotensin system. Therapeutic inhibition of this enzyme has proven to be a very effective treatment for the management of hypertension. The nonbond interaction energy values among functional groups of six-feature of ACE inhibitory peptides were used as descriptor terms and analyzed for multivariate correlation with ACE inhibition activity. The functional group interaction energy descriptors used in the regression analysis were obtained by a series of inhibitor structures derived from molecular mechanics and semi-empirical calculations. The descriptors calculated using electrostatic and steric fields from the precisely defined functional group were sufficient to explain the biological activity of inhibitor. Application of the descriptors to the inhibition of ACE indicates that the derived QSAR has good predicting ability and provides insight into the mechanism of enzyme inhibition. The method, functional group interaction energy analysis, is expected to be applicable to predict enzyme inhibitory activity of the rationally designed inhibitors.