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SUMMARY:AI-Driven Virtual Screening of Lemna minor Phenolic Compounds in t
 he Search for Novel Glycemic Control Agents
DTSTART;VALUE=DATE-TIME:20261001T081500Z
DTEND;VALUE=DATE-TIME:20261001T083000Z
DTSTAMP;VALUE=DATE-TIME:20260915T223808Z
UID:indico-contribution-2927@cern.ch
DESCRIPTION:Speakers: Felipe Alves (1CIMO\, LA SusTEC\, Instituto Politéc
 nico de Bragança\, Campus de Santa Apolónia\, 5300-253 Bragança\, Portu
 gal/2Nutrition and Bromatology Group\, Department of Analytical Chemistry 
 and Food Science\, Instituto de Agroecoloxía e Alimentación (IAA)—CITE
 XVI\, Universidade de Vigo\, 36310 Vigo\, Spain)\nThe protein tyrosine pho
 sphatase 1B (PTP1B\; EC 3.1.3.48)\, encoded by the PTPN1 gene\, dephosphor
 ylates the activated insulin receptor and IRS-1\, acting as a negative reg
 ulator of insulin and leptin. PTP1B knockout mice\, which are more insulin
  sensitive and resistant to diet-induced obesity\, genetically validate PT
 P1B as a dual target for type 2 diabetes and obesity. However\, no inhibit
 or has made it to clinical trials. We applied an integrated and phased flo
 w\, with prior validation\, to the 53 phenolic compounds of Lemna minor\, 
 found in literature and hosted in the LMW Database against PTP1B (PDB 2QBS
 ): (1) validation by redocking of the co-crystallized inhibitor\; (2) mole
 cular docking (AutoDock Vina) [4]\; (3) consensus by second scoring functi
 on (Vinardo) and by machine learning (RF-Score)\; (4) AI co-folding with c
 onfidence metric (Boltz-2)\; and (5) internal control with cross-validatio
 n in the literature. Lemna minor was rich in PTP1B ligands (about two-thir
 ds of the phenolics showed a strong predicted interaction). Flavone luteol
 in stood out as a lead in all criteria (docking −9.14 kcal/mol\; best fl
 avonoid by affinity\; ipTM 0.90)\, corroborated by literature: luteolin de
 rivatives inhibit PTP1B (luteolin-7-diglucuronide\, IC50 = 2.10 μM)\; que
 rcetin is a reference inhibitor of aldose reductase (IC50 = 6.6 μM)\; and
  apigenin inhibits α-glucosidase (IC50 = 10.5 μM). Lemna minor extracts 
 emerge as multi-component\, multitarget antidiabetic candidates\, with a s
 olid basis for subsequent in vitro experimental confirmation.\n\nhttps://i
 ndico.unina.it/event/117/contributions/2927/
LOCATION:Department of Agricultural Sciences of the University of Napoli F
 ederico II\, Portici\, Italy Sala Cinese
URL:https://indico.unina.it/event/117/contributions/2927/
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