Comprehensive computational phytochemical profiling datasets for anti-venereal medicinal plants: Dr. Duke, IMPPAT, NMPP-DB, and harmonised multi-database outputs

This Figshare deposit provides the complete computational phytochemical profiling raw datasets generated and analysed in a certain thesis post-ethnobotanical study of venereal disease in Okitipupa LGA, Nigeria. The deposit integrates raw source tables, staged integration outputs, and final harmonised multi-database datasets derived from Dr. Duke’s Phytochemical and Ethnobotanical Database, the Indian Medicinal Plants, Phytochemistry and Therapeutics (IMPPAT), and the Nigerian Medicinal Plants and Phytochemicals Database (NMPP-DB).The datasets collectively document the full data-processing trajectory, from raw relational tables through curated, analysis-ready outputs, used to characterise the phytochemical landscape of medicinal plants documented in the Okitipupa ethnobotanical survey and to support downstream cheminformatic filtering and molecular docking workflows.To ensure transparency and reproducibility, the materials are organised into three clearly delineated internal sections, reflecting successive stages of data provenance and integration.Contents:Section A: Raw Dr. Duke source datasets (unprocessed inputs)This section contains the original relational tables extracted from Dr. Duke’s phytochemical and ethnobotanical resource prior to any filtering or integration. These files preserve the native database structure and serve as the primary inputs for computational curation.Included files:Dataset 1A_FNFTAX.csv: plant taxon table (DB code, scientific name, family)Dataset 1B_ETHNOBOT.csv: ethnobotanical use records (taxon, uses, country, short reference)Dataset 1C_FARMACY_NEW.csv: phytochemical/pharmacology table (chemical, class, plant-part code, reference)Dataset 1D_PARTS.csv: plant-part dictionary (part code >> part name)Dataset 1E_AGGREGAC.csv: aggregated biological activities/dosage strings with referencesDataset 1F_DOSAGE.csv: dosage/toxicity fields (LD50-style strings and references)Dataset 1G_REFERENCES.csv: reference lookup table (short reference → long reference)Dataset 1H_COMMON_NAMES.csv: common-name mapping tableThese files constitute the raw phytochemical–ethnobotanical substrate used for all subsequent integration steps.Section B: Dr. Duke–derived staged integration outputs (intermediate datasets)This section documents the stepwise computational integration of the raw Dr. Duke tables after filtering to study taxa. Each file represents a distinct integration milestone, enabling traceability and methodological audit.Included files:Dataset 2A_FNFTAX1.xlsx: taxa filtered to study species with ethnobotanical usesDataset 2B_FNFTAX2.xlsx: taxa + uses + phytochemical records (+ chemical class + part codes + references)Dataset 2C_FNFTAX3.xlsx: adds plant part names and dosage/toxicity fields (LD50 strings where available)Dataset 2D_FNFTAX4.xlsx: adds aggregated activity/dosage strings and long-form referencesDataset 2E_Complete_EthnoPharmaPhytochem_LONGREF.xlsx: consolidated harmonised dataset with full references and toxicity fieldsSection C: Final harmonised multi-database phytochemical outputsThis section contains the analysis-ready datasets produced after consolidating phytochemical records from Dr. Duke, IMPPAT, and NMPP-DB into a unified schema.Included files:Dataset 3_completePhytochemicalData_DrDuke.xlsx: cleaned Dr. Duke output in unified schemaDataset 4_OutputFile_IMPPAT.xlsx: IMPPAT-derived output in unified schemaDataset 5_OutputFile_NMPPDB.xlsx: NMPP-DB-derived output in unified schemaDataset 6_CombinedDatabasePhytochemicals_.xlsx: consolidated multi-database dataset with “Source database” fieldThese files underpin the phytochemical class distributions, compound frequency analyses, and docking-library construction reported in Chapter Four.