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Diffusion01:12

Diffusion

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Diffusion is the passive movement of substances down their concentration gradients—requiring no expenditure of cellular energy. Substances, such as molecules or ions, diffuse from an area of high concentration to an area of low concentration in the cytosol or across membranes. Eventually, the concentration will even out, with the substance moving randomly but causing no net change in concentration. Such a state is called dynamic equilibrium, which is essential for maintaining overall...
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Diffusion is a type of passive transport. In passive transport, a substance tends to move from an area of high concentration to an area of low concentration until the concentration is equal across the space. For example, take the diffusion of substances through the air. When someone opens a perfume bottle in a room filled with people, the perfume is at its highest concentration in the bottle and is at its lowest at the edges of the room. The perfume vapor will diffuse, or spread away, from the...
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Accelerators in concrete serve as admixtures to speed up the hardening process, enabling the concrete to achieve early strength faster. Although accelerators do not necessarily impact the time it takes concrete to set, they reduce this time in practice. A common accelerator is calcium chloride, which is particularly useful for hastening early strength development in cold weather or for rapid repair jobs that require quick heat generation after mixing.
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Certain biochemical processes, such as embryonic development and cell growth regulation, depend on the repression of specific genes. DNA binding proteins known as eukaryotic transcription inhibitors regulate the repression of gene expression in eukaryotes. The presence of these inhibitors at the required location and time in the cell is triggered by the presence of hormones and additional signals from other cells.
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Dissolution, the process by which drug particles dissolve in a solvent, is explained by the diffusion layer model, a theoretical framework that simulates the absorption of oral drugs and allows us to analyze experimental data.
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Drug discovery is a multifaceted process involving extensive screening, testing, and optimization of lead compounds to identify potential new drugs for therapeutic use. It combines several approaches, including screening large numbers of natural products, chemical modification of known active molecules, identification of new drug targets, and rational design based on biological mechanisms and drug-receptor structure. These approaches are carried out in both academic research laboratories and...
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Pocket-Based Generative Diffusion Model Accelerates Potent Influenza A Hemagglutinin Inhibitor Discovery.

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A new dual conditional diffusion model (DCDM) improves 3D molecular generation for drug discovery by balancing target affinity and structural integrity. This approach successfully optimized a lead compound against influenza, demonstrating potent antiviral activity and safety.

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Area of Science:

  • Computational chemistry
  • Medicinal chemistry
  • Drug discovery

Background:

  • Deep generative models advance 3D chemical exploration but often neglect target affinity and structural rationality.
  • Balancing binding affinity with molecular structure is crucial for effective drug development.

Purpose of the Study:

  • To develop a novel dual conditional diffusion model (DCDM) for refined 3D target-based molecular generation.
  • To enhance predicted binding affinity and maintain structural rationality and diversity in generated molecules.

Main Methods:

  • Established a dual conditional diffusion model (DCDM) incorporating ligand-protein interaction features.
  • Applied DCDM to optimize penindolone (PND) targeting influenza A hemagglutinin (HA).
  • Synthesized and evaluated DCDM-inspired derivatives.

Main Results:

  • DCDM demonstrated superiority in enhancing binding affinity and maintaining structural rationality and diversity.
  • A promising candidate, compound C2e, showed a 26-fold higher affinity for HA and a 10-fold lower IC50 than PND.
  • Compound C2e exhibited potent in vivo antiviral activity and favorable safety profiles.

Conclusions:

  • DCDM is a valuable generative model for accelerating drug development.
  • The model effectively balances target affinity and structural rationality in molecular generation.
  • Optimized compounds show significant therapeutic potential for influenza treatment.