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Conformational Preferences of Glycerol in the Gas Phase and in Water
정근홍,변병진,강영기 대한화학회 2012 Bulletin of the Korean Chemical Society Vol.33 No.3
The conformational study of glycerol has been carried out using the M06-2X/cc-pVTZ level of theory in the gas phase and the SMD M06-2X/cc-pVTZ level of theory in water in order to understand its conformational preferences and solvation effects. Most of the preferred conformers of glycerol have two C5 hydrogen bonds in the gas phase, as found by the analysis of calorimetric data. It has been known that the solvation drove the hydrogen bonds of glycerol to be weaker and its potential surface to be fatter and that glycerol exists as an ensemble of many feasible local minima in water. The calculated populations of glycerol in the gas phase and in water are consistent with the observed values, which are better than the previously calculated ones at the G2(MP2), CBS-QB3, and SM5.42 HF/6-31G(d) levels of theory.
Synthesis of 4-(3,4-dicarboxamido-1H-pyrrole)pyrimidines as Anaplastic Lymphoma Kinase Inhibitors
Muhammad Latif,변병진,LEEKWANGHO 대한화학회 2015 Bulletin of the Korean Chemical Society Vol.36 No.2
To explore non-aniline aromatic substitution on the pyrimidine C4 position, novel 4-(N,N′-di-n-propyl-3,4-dicarboxamido-1H-pyrrole)pyrimidines are designed and synthesized as anaplastic lymphoma kinase inhibitors for non-small cell lung cancer treatment. To overcome the unexpected cleavage between the C-N linkage of pyrrole nitrogen and C4-pyrimidine during hydrolysis and inaccessibility of the desired diamide formation through coupling agent-mediated conditions, the 4-(N,N′-di-n-propyl-3,4-dicarboxamido-1H-pyrrole)pyrimidine was assembled through direct nucleophilic substitution under microwave irradiation. Thus prepared 4-(N,N′-di-n-propyl-3,4-dicarboxamido-1H-pyrrole)pyrimidines were measured both ALK binding and H3122 cell proliferation assay. Their weak ALK activities are explained with molecular modeling study.
문승희,Muhammad Latif,Muhammad Qasim,최시원,이주윤,변병진,Aamer Saeed,김승환 대한화학회 2015 Bulletin of the Korean Chemical Society Vol.36 No.9
Novel oxadiazoles bearing 5-phenyl-tetrazole (5a–k) were designed and efficiently synthesized by treating 2-(5-phenyl-2H-tetrazole-2-yl)acetohydrazide (4) with aromatic carboxylic acids in POCl3, and their in vitro anti-osteoclastogenic activities were evaluated. In the cell-based osteoclast differentiation model, all compounds (5a–k) inhibited the formation of osteoclasts. In addition, the potential target molecules of compound 5 analogs were predicted with their chemical substructures via a web-based interface, and some of them were found to be related to osteoclast differentiation. Consequently, the scaffold containing oxadiazole–tetrazole in a single molecule and their analogs are of potential use in the design of novel anti-osteoclastogenic therapeutics.
Discovery of substituted pyrazol-4-yl pyridazinone derivatives as novel c-Met kinase inhibitors
김은영,강승태,정희정,박지훈,윤창수,황종연,변병진,이종옥,김형래,하재두,류도현,조성윤 대한약학회 2016 Archives of Pharmacal Research Vol.39 No.4
A series of pyridazin-3-one substituted withmorpholino-pyrimidine derivatives was synthesized andevaluated as tyrosine kinase inhibitors against c-Metenzyme, and anti-proliferative activities of Hs746T humangastric cancer cell line. Most of compounds exhibited goodbiological activity, while compound 10, 12a, 14a displayedexcellent c-Met enzyme inhibitory activities and Hs746Tcell-based activities.