• 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.348.2-348.2
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• 2002

The significant antitumor activities of 3-arylisoquinolines promoted us to explore the structure-activity relationship of these compounds. A series of 3-Arylisoquinoline derivatives, which related to Benzo［c］ phenanthridine alkaloids. were evaluated for antitumor cytotoxicity against human lung tumor cell (A 549). We tried to study structure-activity relationship (SAR) of 3-Arylisoquinolines using the comparative molecular field analysis (CoMFA) method. (omitted)

• Journal of Pharmaceutical Investigation
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• 제36권2호
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• pp.103-107
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• 2006

In order to develop hydroquinone analogues for topical delivery, a structure-activity relationship study has been performed. A series of 2-substituted hydroquinones were tested for their ability to inhibit mushroom tyrosinase, alter melanin release and exert cytotoxicity in B6-F10 melanocytes. The electronic property of the 2-substituents did not affect the tyrosinase inhibition nor melanocyte toxicity. However, lipophilicity did affect to some degree the tyrosinase inhibition. The discrepancy in the structure-activity relationship may be due to the poor aqueous solubility of select analogues. Compounds with steric bulk at the 2-position seems to be less soluble, not enabling the analogue to interact effectively with the tyrosinase enzyme. Among the analogues tested, 2-isopropyl hydroquinone seems to be the most promising candidate for topical delivery, being the least toxic analogue with moderate melanin release inhibition.

• Bulletin of the Korean Chemical Society
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• 제35권8호
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• pp.2481-2486
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• 2014

Twelve thienyl/furanyl-hydroxyphenylpropenones were systematically designed and synthesized, and evaluated for their inhibitory effect on LPS-induced ROS and NO production in RAW 264.7 macrophages. Compound 11 displayed the most significant inhibitory activity of LPS-induced ROS and NO production in RAW 264.7 macrophages. Structure-activity relationship study indicated that para-hydroxyphenyl moiety plays an important role for inhibitory activities on both LPS-induced ROS and NO production as well as 3-thienyl moiety on molecule.

• Bulletin of the Korean Chemical Society
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• 제14권5호
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• pp.631-635
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• 1993

The polarizability and the transition state energy of a cephalosporin are assumed to be theoretical indices of the permeability through the outer membrane and of reactivity of ${\beta}$ -lactam ring with penicillin binding proteins, respectively, in Gram-negative bacteria. They are computed by AM1 method and used as variables of quantitative structure-activity relationship study. The results justify quadratic dependence of the activity on the variables. The intersection of difference volumes between $\beta-lactamase$ stable cephalosporins and unstable ones manifests that the steric hindrance of 7-side chain is responsible for the ${\beta}$ -lactamase stability.

• 약학회지
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• 제47권3호
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• pp.125-129
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• 2003

A series of 2-phenyl-5-nitrobenzimidazoles substituted at the para positon of the 2-phenyl moiety was synthesized ＆ evaluated for their activity to inhibit topoisomerase I. The structure-activity relationship study revealed that neither the electronic nor lipophilic parameters were related to the topoisomerase I inhibition. A strict spatial requirement seems to be present for retention of topoisomerase I inhibition activity.

• Bulletin of the Korean Chemical Society
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• 제26권1호
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• pp.85-90
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• 2005

MX and its analogs are synthesized and modeled by quantitative structure activity relationship (QSAR) study including comparative molecular field analysis (CoMFA). As a result, factors affecting this class of compounds have been found to be steric and electrostatic effects. Because hologram quantitative structure activity relationship (HQSAR) technique is based on the 2-dimensional descriptors, this is free of ambiguity of conformational selection and molecular alignment. In this study we tried to include all the data available from the literature, and modeled with the HQSAR technique. Among the parameters affecting fragmentation, connectivity was the most important one for the whole compounds, giving good statistics. Considering additional parameters such as bond specification only slightly improved the model. Therefore connectivity has been found to be the most appropriate to explain the mutagenicity for this class of compounds.

• 대한화학회지
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• 제58권6호
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• pp.543-552
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• 2014

A quantitative structure activity relationship (QSAR) study is performed for modeling and prediction of oral bioavailabilities of 216 diverse set of drugs. After calculation and screening of molecular descriptors, linear and nonlinear models were developed by using multiple linear regression (MLR), artificial neural network (ANN), support vector machine (SVM) and random forest (RF) techniques. Comparison between statistical parameters of these models indicates the suitability of SVM over other models. The root mean square errors of SVM model were 5.933 and 4.934 for training and test sets, respectively. Robustness and reliability of the developed SVM model was evaluated by performing of leave many out cross validation test, which produces the statistic of $Q^2_{SVM}=0.603$ and SPRESS = 7.902. Moreover, the chemical applicability domains of model were determined via leverage approach. The results of this study revealed the applicability of QSAR approach by using SVM in prediction of oral bioavailability of drugs.

• 대한약침학회지
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• 제23권2호
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• pp.88-89
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• 2020

• 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.171.1-171.1
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• 2003

·The potent antitumor activities of 3-arylisoquinolines promoted us to explore the structure-activity relationship of these compounds. A series of 3-arylisoquinoline derivatives were evaluated for antitumor cytotoxicity against human lung tumor cell (A 549). For the next stage, we decided to prepare the constrained form of 3-arylisoquinolines as indeno[1,2-c]isoquinolines. As a result, diverse spectrum against human tumor cell lines was obtained. In order to study structure-activity relationship (SAT) of these compounds the comparative molecular field analysis (CoMFA) was carried out. (omitted)

• Molecular & Cellular Toxicology
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• 제1권1호
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• pp.46-51
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• 2005

Mutagen X (MX) exists in our drinking water as the bi-products of chlorine disinfection. Being one of the most potent mutagen, it attracted much attention from many researchers. MX and its analogs are tested and modeled by quantitative structure activity relationship (QSAR) methods. As a result, factors affecting this class of compounds have been found to be steric and electrostatic effects. We tried to collect all the data available from the literature. The quantitative structure-activity relationship of a set of 29 MX was analyzed using Molecular Field Analysis (MFA) and Receptor Surface Analysis (RSA). The best models gave $q^{2}=0.918,\;r^{2}=0.949$ for MFA and $q^{2}=0.893,\;r^{2}=0.954$ for RSA. The models indicate that an electronegative group at C6 position of the furanone ring increases mutagenicity.