Chilean Papaya Bioprospecting for Human α-Glucosidase: Near-Native Pose Recovery in CtMGAM Docking
- 1Universidad Central
Abstract
Chilean papaya phytochemistry motivates examination of a defined natural-product panel in the context of human intestinal alpha-glucosidases. Before docking can justify molecular prioritization, the procedure must show that it both generates relevant conformations and selects them reliably. The present study evaluated this evidence at the C-terminal catalytic subunit of human maltase-glucoamylase (CtMGAM), using complete native acarbose as a redocking benchmark for seven Vina/Vinardo protocols at two crystallographic copies. Separate analyses assessed a carbohydrate-docking workflow across enzyme families and the structural suitability of deposited ligand copies. Across the complete CtMGAM matrix, near-native acarbose poses were accessible within the first three emitted modes at both copies; consistent first-rank recovery, however, occurred at only one of the two copies. Short-list recovery therefore did not establish reliable automated selection across the two copies. The cross-family workflow showed limited recovery among eligible poses, while exact-copy screening identified density and catalytic-site context as constraints on benchmark choice. Together, these results define an evidence boundary for interpreting docking in Chilean papaya bioprospecting: the natural-product panel is chemically defined but cannot yet be ranked by the evaluated procedures. Direct biochemical assays are required to establish its activity at CtMGAM.
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BibTeX
@misc{diaz2026chilean,
title = {{Chilean Papaya Bioprospecting for Human α-Glucosidase: Near-Native Pose Recovery in CtMGAM Docking}},
author = {Roberto Pizarro Díaz},
howpublished = {ChemRxiv},
year = {2026},
month = oct,
doi = {10.26434/chemrxiv.15004168/v3},
url = {https://chemrxiv.org/doi/full/10.26434/chemrxiv.15004168/v3},
note = {CC BY},
}
RIS
TY - UNPB
TI - Chilean Papaya Bioprospecting for Human α-Glucosidase: Near-Native Pose Recovery in CtMGAM Docking
AU - Roberto Pizarro Díaz
PY - 2026
DA - 2026/10/08
PB - ChemRxiv
DO - 10.26434/chemrxiv.15004168/v3
UR - https://chemrxiv.org/doi/full/10.26434/chemrxiv.15004168/v3
AB - Chilean papaya phytochemistry motivates examination of a defined natural-product panel in the context of human intestinal alpha-glucosidases. Before docking can justify molecular prioritization, the procedure must show that it both generates relevant conformations and selects them reliably. The present study evaluated this evidence at the C-terminal catalytic subunit of human maltase-glucoamylase (CtMGAM), using complete native acarbose as a redocking benchmark for seven Vina/Vinardo protocols at two crystallographic copies. Separate analyses assessed a carbohydrate-docking workflow across enzyme families and the structural suitability of deposited ligand copies. Across the complete CtMGAM matrix, near-native acarbose poses were accessible within the first three emitted modes at both copies; consistent first-rank recovery, however, occurred at only one of the two copies. Short-list recovery therefore did not establish reliable automated selection across the two copies. The cross-family workflow showed limited recovery among eligible poses, while exact-copy screening identified density and catalytic-site context as constraints on benchmark choice. Together, these results define an evidence boundary for interpreting docking in Chilean papaya bioprospecting: the natural-product panel is chemically defined but cannot yet be ranked by the evaluated procedures. Direct biochemical assays are required to establish its activity at CtMGAM.
ER -