TalanaiHub: Molecular Docking, ADMET, and Phytochemical Dataset for 𝘡𝘪𝘻𝘪𝘱𝘩𝘶𝘴 𝘵𝘢𝘭𝘢𝘯𝘢𝘪 (Blanco) Merr.

This dataset contains all primary computational data generated for the undergraduate thesis "In Silico Molecular Docking of Phytochemicals from Ziziphus talanai (Blanco) Merr. (Balakat) as Potential α-Glucosidase Inhibitors." Mabalacat City College, Pampanga, Philippines. Included: (1) AutoDock Vina 1.2.7 docking results for five candidate compounds (Quercetin, Rutin, Kaempferol, Betulinic Acid, Oleanolic Acid) against α-glucosidase (PDB: 3A4A) with Acarbose as reference; (2) SwissADME pharmacokinetic profiles; (3) pkCSM ADMET predictions; (4) PLIP 2025 protein–ligand interaction data (completed 2026-05-28); (5) compound SMILES and PubChem CIDs with source species. Compound selection methodology: No phytochemical isolation study specific to Z. talanai is currently published. Candidates were selected via rational congeneric-based virtual screening from related Ziziphus species (Z. jujuba, Z. mauritiana, Z. spina-christi) sharing confirmed phytochemical classes with Z. talanai. This is standard in silico methodology for understudied endemic plants. v1.1.0 changes: Interaction data corrected — estimated residues replaced with confirmed PLIP 2025 results (2026-05-28). Compound source species added. Methodology text corrected to accurately describe congeneric selection approach. Target protein: Saccharomyces cerevisiae isomaltase (PDB: 3A4A). All computations performed locally using open-source tools only.