RESEARCH: CANCER
FOLDING PROJECT #16955 PROFILE

This project looks at how the enzyme LDH works. LDH helps our bodies turn lactate into pyruvate and back. The project simulates how LDH works with and without things attached to it, which can help us understand how drugs work and how to design new ones.

Note: This TLDR is a simplication and may not be 100% accurate.

This project simulations the dynamics of the human enzyme lactate dehydrogenase (LDH), the key metabolic enzyme that converts lactate to pyruvate and back.

We are simulating apo and holo-state dynamics to study how this enzyme binds inhibitors, which should lead to a better understanding of allostery and inform new computational drug discovery efforts.

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lactate dehydrogenase

An enzyme that catalyzes the conversion of lactate to pyruvate.

Lactate dehydrogenase (LDH) is a crucial enzyme involved in cellular metabolism. It plays a vital role in converting lactate, a byproduct of anaerobic respiration, back into pyruvate, which can then be used in aerobic respiration for energy production. This enzyme exists in different forms, depending on the tissue and its metabolic state.

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enzyme

A biological catalyst that speeds up chemical reactions.

Enzymes are proteins that act as catalysts, accelerating biochemical reactions within living organisms. They play essential roles in various processes, including digestion, metabolism, and DNA replication. Enzymes have specific active sites that bind to substrates, facilitating the formation of products.

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pyruvate

A three-carbon organic compound produced during glycolysis.

Pyruvate is a key intermediate in cellular respiration. It is produced during the breakdown of glucose (glycolysis) and can be further metabolized to generate energy through aerobic or anaerobic pathways. Pyruvate also serves as a precursor for various biosynthetic processes.

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inhibitors

Substances that bind to enzymes and reduce their activity.

Inhibitors are molecules that interfere with the function of enzymes. They can bind to specific sites on enzymes, blocking substrate binding or altering their shape. Inhibitors are essential tools in drug development, as they can be used to target specific enzymes involved in disease processes.

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allostery

The regulation of enzyme activity by binding of a molecule to a site other than the active site.

Allostery is a mechanism of enzyme regulation where binding of a molecule (an allosteric effector) at a site distinct from the active site influences enzyme activity. Allosteric effectors can either enhance or inhibit enzyme activity, depending on their nature and binding site.

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computational drug discovery

The use of computer simulations and modeling to design and optimize new drugs.

Computational drug discovery leverages advanced computational techniques to accelerate the process of designing and developing new drugs. By simulating molecular interactions and predicting drug properties, researchers can identify promising candidates and optimize their structure for efficacy and safety.