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<b>Abstract</b>— <p>Sodium-GLucose сoTransporter 2 (SGLT2) inhibitors, known as gliflozins, are a new effective class of hypoglycemic drugs. This study has revealed major variability in the pockets of the target site for all human SLC5 family members and confirmed the possibility of SGLT2 selective inhibition. Considering the uniqueness of the site, the virtual screening of Enamine Ltd chemical space identifies 36 prospective inhibitors of SGLT2. The ranking of selected compounds based on docking scor and binding energies identified 5 leaders with predicted activity comparable with known approved drugs. For the first time, the compounds Z2195993226 and Z2195993230 were identified as potential gliflozins. One more compound, Z1494829516 (Puerarin), previously known as an autophagy inducer, ferroptosis inhibitor, cardioprotector, antioxidant, anti-inflammatory, and antipyretic, was proposed as a potential gliflozin. Compound Z2417819595 was excluded from the list of possible SGLT2 inhibitors based on structural considerations. Furthermore, Z2235801995 was identified as the active compound of FDA-approved gliflozin NVOKAMET (FDA ID: 4129180), confirming the correctness of the screening protocol.</p>

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Search for New Inhibitors of SGLT2 Based on Virtual Screening and Structural Analysis

  • 期刊论文

  • 发表日期：

    2026年6月15日

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  • A. P. Karpova,
  • L. M. Shmagai,
  • P. A. Karpov

摘要

Abstract—

Sodium-GLucose сoTransporter 2 (SGLT2) inhibitors, known as gliflozins, are a new effective class of hypoglycemic drugs. This study has revealed major variability in the pockets of the target site for all human SLC5 family members and confirmed the possibility of SGLT2 selective inhibition. Considering the uniqueness of the site, the virtual screening of Enamine Ltd chemical space identifies 36 prospective inhibitors of SGLT2. The ranking of selected compounds based on docking scor and binding energies identified 5 leaders with predicted activity comparable with known approved drugs. For the first time, the compounds Z2195993226 and Z2195993230 were identified as potential gliflozins. One more compound, Z1494829516 (Puerarin), previously known as an autophagy inducer, ferroptosis inhibitor, cardioprotector, antioxidant, anti-inflammatory, and antipyretic, was proposed as a potential gliflozin. Compound Z2417819595 was excluded from the list of possible SGLT2 inhibitors based on structural considerations. Furthermore, Z2235801995 was identified as the active compound of FDA-approved gliflozin NVOKAMET (FDA ID: 4129180), confirming the correctness of the screening protocol.