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Glucose Transporters01:27

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Glucose transporters facilitate the transport of glucose across the cell membrane. In addition to glucose, some glucose transporters can also aid the movement of other hexoses such as fructose, mannose, and galactose.
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One example of how cells use the energy contained in electrochemical gradients is demonstrated by glucose transport into cells. The ion vital to this process is sodium (Na+), which is typically present in higher concentrations extracellularly than in the cytosol. Such a concentration difference is due, in part, to the action of an enzyme "pump" embedded in the cellular membrane that actively expels Na+ from a cell. Importantly, as this pump contributes to the high concentration of...
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Elderly individuals encompass a diverse population with varying degrees of age-related physiological changes. Defining the elderly presents challenges, as the geriatric population is often arbitrarily categorized as individuals older than 65. However, many individuals in this group lead active and healthy lives, with an increasing number surpassing 85 years and falling into the older elderly category. Physiological changes associated with aging impact performance capacity and homeostatic...
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Drug design is a dynamic field that involves discovering and developing new medications based on specific biological targets. This process heavily relies on structure-activity relationships (SAR) and quantitative structure-activity relationships (QSAR) to guide the design and optimization of efficient drugs.
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Computational structural studies of SGLT2-related polypharmacy.

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This study computationally screened drugs for interaction with Sodium Glucose Cotransporter 2 (SGLT2). Several existing medications, including antibiotics and statins, showed potential interactions, warranting further investigation into polypharmacy complications.

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Area of Science:

  • Biochemistry
  • Pharmacology
  • Computational Chemistry

Background:

  • Sodium Glucose Cotransporter 2 (SGLT2) plays a key role in renal sodium and glucose reabsorption.
  • SGLT2 inhibitors (SGLT2i) are crucial treatments for diabetes, heart failure, and chronic kidney disease (CKD).
  • Polypharmacy in multimorbid patients necessitates understanding potential drug interactions with SGLT2i.

Purpose of the Study:

  • To computationally identify existing drugs that bind to or near the SGLT2 active site.
  • To discover compounds that may compete with SGLT2i or inhibit sodium and glucose transport.
  • To assess potential polypharmacological effects of co-prescribed medications.

Main Methods:

  • Utilized computational drug repurposing screening of a library of compounds.
  • Generated and refined structural models of SGLT2 using D-I-TASSER and MODELLER.
  • Performed molecular docking (PLANTS) and molecular dynamics (GROMACS) simulations to identify and validate interactions.

Main Results:

  • Existing SGLT2i were identified within the top 1% of docked compounds.
  • 17 compounds, including antibiotics (ceftriaxone, tobramycin, clindamycin), statins (fluvastatin, atorvastatin), and ticagrelor, remained bound to SGLT2 during simulations.
  • These compounds exhibited potentially significant interactions with key protein residues.

Conclusions:

  • The functional consequence of identified interactions on SGLT2 inhibition or competitive binding remains unclear.
  • Compounds identified are not currently known to interact with SGLT2 or cause related adverse effects.
  • Further investigation is needed to explore polypharmacological risks associated with co-administered drugs like antibiotics, statins, and antiplatelet agents.