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.\" Included are: (1) AutoDock Vina 1.2.7 docking results for five phytochemical candidates (Quercetin, Rutin, Kaempferol, Betulinic Acid, Oleanolic Acid) against α-glucosidase (PDB: 3A4A) with Acarbose as reference; (2) SwissADME pharmacokinetic profiles for all five candidates; (3) pkCSM ADMET predictions; (4) PLIP protein–ligand interaction data; (5) compound SMILES and PubChem CIDs. Target protein: Saccharomyces cerevisiae α-glucosidase (PDB ID: 3A4A). All computations performed locally using open-source tools. No commercial software was used.