• Journal of the Korean Chemical Society
• /
• v.39 no.9
• /
• pp.741-748
• /
• 1995

Various catechol derivatives inhibiting 5-lipoxygenase were studied with theoretical calculations and QSAR study. It was hypothesized that receptor site model could accept the active site of the catechol derivatives. The molecular length, molecular surface area, C5 net charge, HOMO/LUMO energy, van der Waals surface area and volume were used as variables to find the relationships between activity and physicochemical parameters.

• Proceedings of the Korean Society of Applied Pharmacology
• /
• 1993.04a
• /
• pp.43-43
• /
• 1993

Robinson annotation과 입체선택적 alkylation으로 새로운 pimarane diterpene 의 A,B-ring system을 합성한 후 cyclohexane의 allylation과 Claisen 전위를 이용하여 4급탄소 unit를 얻고 Mcurry coupling 반응으로 C-ring을 도입함으로써 새로운 pimarane diterpene을 전합성하였다. 전합성 중에 개발된 방법들을 이용하여 기본 골격들을 합성한 후 효능 검색하여 구조-활성관계를 확립하고 lead compound를 유도해 내었다.

• Applied Biological Chemistry
• /
• v.41 no.3
• /
• pp.258-263
• /
• 1998

This is the first systematically research which investigates structure-activity relationships(SAR) of antibiotics of polyyne. In this paper, it is reported that tetrayne compounds composed of hydrophilic unit and tetrayne unit has possibility of strong antimicrobial activity. Based on the above results, the possibility of development as an antibiotic medicine was examined to synthesise the more improved antibiotic compounds with synthesized polyhydroxy novel sugar analog possessing the part of tetrayneol moiety.

• Proceedings of the Korean Society of Applied Pharmacology
• /
• 1993.04a
• /
• pp.42-42
• /
• 1993

Angiotensin converting enzyme (ACE)은 혈압 상승작용과 밀접한 관계가 있는 효소이다. 따라서 이 효소의 작용 억제는 혈압 강하를 초래한다. 본 실험에서는 ACE와 여러점에서 유사점을 가진 Carboxypeptidase A에 대하여 강력한 억제 효과를 나타내는 간단한 구조의 억제제를 개발한 바 있는데. 이때 사용한 억제제 설계방법을 ACE 억제제 개발에 적용시켜 ACE 억제를 통한 고혈압 강하제 개발을 목적으로 하였다. ACE 억제작용에 있어서의 알려진 구조-활성 상관 관계와 ACE의 활성부위를 기초로 해서 아래와 같은 구조의 물질을 억제작용 보유의 물질로 설계하고 합성하였다.

• Journal of Food Hygiene and Safety
• /
• v.2 no.2
• /
• pp.75-81
• /
• 1987

Bifunctional monoterpene 유도체의 향의 유무는 분자내에 존재하는 두 개의 관능기인, proton donor(AH)와 proton acceptor(B)가 olfaction과 구조활성 상호작용(SAR)과 밀접한 관계가 있다. 일반적으로 Ohloff가설에 의하면, p-menthane monoterpene 분자내의 AH와 B의 입체배위적 최소거리가 3${\AA}$ 이하인 경우 향을 갖고, 3${\AA}$ 이상인 경우는 향을 갖지 않는다. Bifunctional pinanone, thujane, carane, carvomenthone 및 기타 menthone 유도체 등을 이용하여 이 가설을 확대 연구하였다. Bifunctional monoterpene인 (원문이미지참조) 등은 분자내에 각각 AH (OH 혹은 COOH)와 B (C=O)의 입체배위적 최소 거리가 항상 3${\AA}$ 이하여서 향을 가지며, 이들은 olfactory three point attachment에 의한 구조활성 상관관계를 가지는 것으로 사료된다. 상기 화합물의 proton donor인 OH, 혹은 COOH가 각각 acetylation이나 methylation되는 경우에는 proton donor로서의 기능 상실로 향이 사라지게 되었다.

• Applied Biological Chemistry
• /
• v.41 no.6
• /
• pp.477-482
• /
• 1998

In order to discover new Leukotriene $D_4$ antagonists, Quantitative Structure-Activity Relationships (QSAR) were applied based on the known data. A series of chalcone derivatives were selected for the training set. A candidate was predicted using QSAR and synthesized, and its biological activity was tested.

• The Korean Journal of Pesticide Science
• /
• v.9 no.2
• /
• pp.140-145
• /
• 2005

Quantitative Structure Activity Relationship (QSAR) assumes the relatedness between physical property and biological activity. However, activity data measured at single concentration such as percent activity have not been used extensively for modeling purpose. This probably comes from the fact that these values are qualitative instead of quantitative. To utilize percent activity data for molecular modeling, we classified the whole data into two classes. One class represents the active while the other signifies the inactive. The percent activity data of ${\beta}$-Ketoacetoanilides measured for TLB (Tomato Late Blight) were investigated. CoMFA (Comparative Molecular Field Analysis) was used as a discriminant function. Using CoMFA provides 3D (three dimensional) information, which is crucial for chemical insight. It can also serve as a predictive model. The resultant model classified the given data correctly (98%). When LOO (leave-one-out) crossvalidation procedure was applied, the classification accuracy was 69%. Therefore two class approximation of percent activity data with CoMFA can be utilized to understand the relationship between chemical structure and biological activity and design subsequent chemical analogs.

• Journal of the Korean Chemical Society
• /
• v.37 no.4
• /
• pp.448-452
• /
• 1993

To find out a correlation between anti-folate activity and physical properties of folate analogues, geometric parameters, dipole moment, net charges, HOMO and LUMO energies were calculated. The electronic properties do not give any correlations with inhibition of folate reductase, but the calculated geometries show some correlations.

• The Korean Journal of Pesticide Science
• /
• v.15 no.1
• /
• pp.68-85
• /
• 2011

• Journal of Korean Society of Environmental Engineers
• /
• v.27 no.6
• /
• pp.620-625
• /
• 2005

This study is to investigate the correlation between pore structures of activated carbons and adsorption characteristics of acetone vapor using the dynamic adsorption method. The experimental results showed that the breakthrough time of ACT activated carbon made by Takeda was the longest, because ACT has more micropores below pore diametr $10{\AA}$ than the compared activated carbons. The equilibrium adsorption capacity had direct correlation to the breakthrough time. The relation between BET specific surface area and the equilibrium adsorption capacity was hard to say linear. Therefore, it was difficult to estimate the adsorption ability of activated carbons only by BET specific surface area. The correlation factor between the cumulative surface area and the equilibrium adsorption capacity decreased with enlarging the range of pore size, and there was the highest correlation factor in the range of below $10{\AA}$.