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Subatomic Particles03:37

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Dalton was only partially correct about the particles that make up matter. All matter is composed of atoms, and atoms are composed of three smaller subatomic particles: protons, neutrons, and electrons. These three particles account for the mass and the charge of an atom.
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Free energy—abbreviated as G for the scientist Gibbs who discovered it—is a measurement of useful energy that can be extracted from a reaction to do work. It is the energy in a chemical reaction that is available after entropy is accounted for. Reactions that take in energy are considered endergonic and reactions that release energy are exergonic. Plants carry out endergonic reactions by taking in sunlight and carbon dioxide to produce glucose and oxygen. Animals, in turn, break...
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When in group settings, we are often influenced by the thoughts, feelings, and behaviors around us. Groupthink is another phenomenon of conformity where modification of the opinions of members in a group aligns with what they believe is the group consensus (Janis, 1972). In such situations, the group often takes action that individuals would not perform outside the group setting because groups make more extreme decisions than individuals do. Moreover, groupthink can hinder opposing trains of...
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Sometimes we want to see how people change over time, as in studies of human development and lifespan. When we test the same group of individuals repeatedly over an extended period of time, we are conducting longitudinal research. Longitudinal research is a research design in which data-gathering is administered repeatedly over an extended period of time. For example, we may survey a group of individuals about their dietary habits at age 20, retest them a decade later at age 30, and then again...
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新しい化学型を発見するための超大型図書館のドッキング

Jiankun Lyu1,2, Sheng Wang3,4, Trent E Balius1

  • 1Department of Pharmaceutical Chemistry, University of California, San Francisco, San Francisco, CA, USA.

Nature
|February 8, 2019
PubMed
まとめ

この研究は 構造に基づいたドッキングを使って 何十億もの新しい化学化合物の アクセスを開きます 研究者は強力なAmpCβ-ラクタマース阻害剤とD4ドーパミン受容体リガンドを発見し,薬剤発見の可能性を拡大しました.

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科学分野:

  • 薬剤化学
  • コンピュータ化学
  • 薬物の発見

背景:

  • 大規模な化学図書館は 薬の発見に不可欠ですが ほとんどアクセスできません
  • 需要に応じた合成は 新しい化学的要素への 経路を提供します

研究 の 目的:

  • 構造ベースのドッキングの実現可能性を調査する.
  • D4ドーパミン受容体の新しいAmpCβ- ラクタマースおよびリガンドを特定する.

主な方法:

  • 構造に基づいたドッキングシミュレーションは,170百万の注文コンパウンドで実行されました.
  • AmpCとD4ドーパミン受容体に対して 合成してテストした
  • X線クリスタログラフィーを使って ドッキング予測を検証した

主要な成果:

  • AmpCβ- ラクタマース阻害剤の新種を特定し,そのうちの"つは77 nMの効能に最適化されました.
  • 81種類の新しい化学型を含む45万3千の潜在的なドーパミン受容体リガンドを発見した.
  • ドーパミン受容体アゴニストの 180 pMサブタイプを含む30の化合物が発見されました.

結論:

  • 要求に応じて作る大型ライブラリの構造ベースのドッキングは,化学空間拡大の効果的な戦略です.
  • このアプローチにより,治療対象の強力な阻害剤と新しいリガンドが成功しました.
  • この方法論は 薬の発見を加速させる強力な基盤を提供します