• Title/Summary/Keyword: Biology and Life Science

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Ligand Based Pharmacophore Identification and Molecular Docking Studies for Grb2 Inhibitors

  • Arulalapperumal, Venkatesh;Sakkiah, Sugunadevi;Thangapandian, Sundarapandian;Lee, Yun-O;Meganathan, Chandrasekaran;Hwang, Swan;Lee, Keun-Woo
    • Bulletin of the Korean Chemical Society
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    • v.33 no.5
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    • pp.1707-1714
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    • 2012
  • Grb2 is an adapter protein involved in the signal transduction and cell communication. The Grb2 is responsible for initiation of kinase signaling by Ras activation which leads to the modification in transcription. Ligand based pharmacophore approach was applied to built the suitable pharmacophore model for Grb2. The best pharmacophore model was selected based on the statistical values and then validated by Fischer's randomization method and test set. Hypo1 was selected as a best pharmacophore model based on its statistical values like high cost difference (182.22), lowest RMSD (1.273), and total cost (80.68). It contains four chemical features, one hydrogen bond acceptor (HBA), two hydrophobic (HY), and one ring aromatic (RA). Fischer's randomization results also shows that Hypo1 have a 95% significant level. The correlation coefficient of test set was 0.97 which was close to the training set value (0.94). Thus Hypo1 was used for virtual screening to find the potent inhibitors from various chemical databases. The screened compounds were filtered by Lipinski's rule of five, ADMET and subjected to molecular docking studies. Totally, 11 compounds were selected as a best potent leads from docking studies based on the consensus scoring function and critical interactions with the amino acids in Grb2 active site.

Changes in Chemical Composition and Biological Activities of Original Crude Drugs by Food Processing Techniques III - Changes of HMF Contents from Roasted Asparagi Tuber - (식품학적 가공에 의한 생약의 성분 및 활성 변화 III - Roasting 처리에 의한 천문동 중 HMF 함량변화 -)

  • Kwak, Hye-Min;Kim, Ja-Young;Lim, Jung-Hyun;Chung, Shin-Kyo;Kwon, Soon-Ho;Jeong, Hyun-Hee;Hur, Jong-Moon;Song, Kyung-Sik
    • Korean Journal of Pharmacognosy
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    • v.36 no.3 s.142
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    • pp.235-239
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    • 2005
  • Changes in chemical composition of the ethanolic extract of roasted Asparagi Tuber were investigated by HPLC. One dramatically increased peak $(t_R\;14.85 min)$ was isolated by silica gel column chromatograph and identified as 5-hydroxymethyl furfural (HMF) by comparing its $1^H-NMR$ data with that of a commercial standard. HMF content reached its maximum level at $190^{\circ}C$ for 60 minutes. Under these conditions, HMF contents in the roasted Asparagi Tuber was increased about thirteen times (9.26mg/g) over the not-roasted control (0.71 mg/g). No significant differences were found in macrophage-activating, prolyl endopeptidase-inhibiting, antioxidative (DPPH), anti-coagulating (activated partial thromboplastin times), and ACE-inhibiting activities between roasted and not-roasted Asparagi Tuber.

Eight Taxa of Newly Recorded Species of Chlorophytes (Chlorophyceae and Trebouxiophyceae, Chlorophyta) in Korea

  • Kim, Mi Ran;Kim, Jee Hwan;Kim, Do Hyun;Lee, Ok Min
    • Korean Journal of Environmental Biology
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    • v.36 no.3
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    • pp.277-284
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    • 2018
  • In 2017, the freshwater algae were collected from reservoirs, small ponds, soil, and rocks in Korea. Eight taxa of Chlorophyta (Chlorophyceae and Trebouxiophyceae) have been newly reported in Korea. The unrecorded indigenous species were Chlorolobion braunii, Coelastrum pseudomicroporum, Coelastrum reticulatum var. cubanum, Monoraphidium nanum, Tetrachlorella incerta, Ecdysichlamys obliqua, Gloeotila scopulina, and Stichococcus jenerensis.