Module 1:
Digital Databases and Tools for Dravyaguna Data Mining, Analysis, and Application
Learning Objectives (LOS):
•Explain the significance of secondary metabolites in Ayurvedic pharmacology. •Identify key
digital databases used in medicinal plant research. •Demonstrate basic search strategies for
data mining from selected databases. •Appreciate the relevance of structure-function
relationships in herbal drug research.
Significance of Secondary Metabolites in Medicinal Plants
Primary Metabolites ◦ Essential for basic cellular functions and plant growth.
◦ Include carbohydrates (e.g., glucose), amino acids, nucleotides, and lipids.
◦ Universally present in all living cells.
Secondary Metabolites ◦ Non-essential for survival but crucial for plant defence, ecological
interactions (e.g., against herbivores, pathogens, and UV light). ◦ Synthesized in specialized
tissues or under specific stress conditions. ◦ Exhibit biological activity relevant to human
therapeutics.
Secondary Metabolites in Medicinal Plants:
Definition : Secondary metabolites are organic compounds not directly involved in primary
metabolic functions (such as growth, development, or reproduction) of plants, but are
synthesized for adaptive advantages like defense and ecological interactions.
Functional Roles in Medicinal Plants
• Defense against herbivores and pathogens (e.g., tannins, alkaloids)
• UV protection (e.g., flavonoids)
• Attraction of pollinators (e.g., volatile terpenes)
• Allelopathy– chemical warfare with other plants (e.g., phenolics)
(1) Alkaloids:
-Definition & Biosynthesis:
Alkaloids are basic nitrogenous compounds primarily derived from amino acids like
tryptophan, tyrosine, or ornithine. They are often heterocyclic and may exist as salts or bases.
-Pharmacognostic Relevance:
• Located mostly in parenchymatous tissues, especially in the cortex or pith
• Detected by Dragendorff’s, Mayer’s, and Wagner’s reagents
• Extraction: Acid–base extraction is typical due to basic nature
-Examples: ◦ Piperine from Piper nigrum and Piper longum– found in fruits; sharp taste;
used in Deepana-Pachana formulations
◦ Berberine from Berberis aristata– yellow alkaloid in the stem bark and roots; potent
antimicrobial
◦ Morphine from Papaver somniferum– obtained from latex; strong analgesic, CNS
depressant
(2) Glycosides : Sugar (Glucose) — O —Aglycone
↑ ↑
(Cyclic sugar) (Steroid/Phenol/etc.)
-Definition & Biosynthesis:
Glycosides consist of a sugar moiety (glycone) attached to a non-sugar component
(aglycone). The therapeutic activity lies in the aglycone, released upon enzymatic hydrolysis.
-Pharmacognostic Relevance:
• Found in leaves, roots, and bark
• Cardiac glycosides identified via Keller-Kiliani test, Legal’s test
• Anthraquinone glycosides via Borntrager’s test
• Require careful drying and storage to prevent hydrolysis
Examples:
• Sennosides from Cassia angustifolia– present in leaflets; purgative
• Arbutin in Arctostaphylos uva-ursi or Vasa– urinary antiseptic
• Digitoxin in Digitalis purpurea– cardiotonic; used in modern medicine
(3) Flavonoids:
Definition & Biosynthesis: Flavonoids are polyphenolic compounds with a C6–C3–C6
skeleton, derived from the phenylpropanoid pathway. Includes subclasses: flavones,
flavonols, flavanones, anthocyanins, etc.
Pharmacognostic Relevance:
• Commonly present in leaves, flowers, and fruits
• Responsible for color (yellow, blue, red)
• Detected by Shinoda test, alkaline reagent test
• Easily extracted using methanol or ethanol
Examples:
◦ Quercetin in Guduchi– found in stem and aerial parts; potent antioxidant
◦ Kaempferol in Terminalia arjuna– cardioprotective
◦ Rutin in Fagopyrum esculentum (Buckwheat)– strengthens capillaries .
(4) Terpenoids:
Definition & Biosynthesis:
Terpenoids are constructed from isoprene units (C5H8) via the mevalonate pathway.
They are classified as mono-, sesqui-, di-, tri-, and tetraterpenoids based on the number
of units.
Pharmacognostic Relevance:
◦ Found in resins, essential oils, and oleo-gum resins
◦ Terpenoids give characteristic odor and taste
◦ Identified by Salkowski test, Liebermann-Burchard test
◦ Extracted using non-polar solvents like hexane, chloroform
Examples:
◦ Curcumin in Curcuma longa– an orange-yellow pigment in the rhizome
◦ Menthol in Mentha spp.– found in essential oils; cooling and carminative
◦ Withanolides in Withania somnifera– adaptogenic, immunomodulatory
(5)Tannins:
Definition & Biosynthesis:
Tannins are high molecular weight polyphenols that bind proteins and form insoluble
complexes. They can be hydrolyzable (gallic/ellagic acid esters) or condensed
(proanthocyanidins).
Pharmacognostic Relevance:
• Localized in peripheral tissues, galls, bark, and fruits
• Detected by Ferric chloride test, Goldbeater’s skin test
• Responsible for astringency and color
Examples:
• Gallic acid in Terminalia chebula, Emblica officinalis
• Ellagitannins in Punica granatum rind – antioxidant, anti-diarrheal
• Catechins in Camellia sinensis (green tea) – cardioprotective
(6)Saponins:
Definition & Biosynthesis:
Saponins are glycosidic compounds with a triterpenoid or steroidal aglycone, possessing
surfactant properties. They form foam in aqueous solutions.
Pharmacognostic Relevance:
• Found in roots, rhizomes, seeds
• Detected by foam test, hemolysis test
• Extracted with aqueous alcohol, often need hydrolysis for activity
Examples:
• Diosgenin in Shatavari– triterpenoid saponin, estrogenic activity
• Glycyrrhizin in Yashtimadhu– sweet taste, anti-inflammatory
• Aescin in Aesculus hippocastanum– venotonic action
(7) Phenolic Compounds :
Phenolics include a wide array of compounds with one or more hydroxyl groups attached to
aromatic rings. They contribute to antioxidant, antimicrobial, and anti-inflammatory effects.
Occurrence: Ubiquitous in plant tissues, especially in skins and outer tissues.
Detection: Ferric chloride, Folin-Ciocalteu reagent.
Examples: Chlorogenic acid in Coffea arabica, Eclipta alba– hepatoprotective.
Caffeic acid in Ocimum sanctum– antioxidant, cytoprotective
(8) Coumarins
Coumarins are benzopyrone derivatives found in various medicinal plants. They have anti-
coagulant, anti-inflammatory, and anti microbial properties.
Occurrence: Found in peels, stems, roots.
Detection: Fluorescence under UV light.
Examples:
Scopoletin in Morinda citrifolia– anti-inflammatory
Umbelliferone in Ferula spp.– spasmolytic, antioxidant
Lignans and Stilbenes :
Lignans are phenolic dimers formed from phenylpropanoid units, whereas stilbenes are
hydroxylated derivatives of stilbene.
Examples: Sesamin in Sesamum indicum– antioxidant, hypolipidemic.
Resveratrol in Vitis vinifera– cardioprotective, neuroprotective
Lignans: Ar–CH–CH2–CH2–CH–Ar
Stilbenes: Ar–CH=CH–Ar
Polysaccharides;
Polysaccharides are high molecular weight carbohydrates composed of monosaccharide units.
They serve immunomodulatory, demulcent, and anti inflammatory roles.
Occurrence: Present in seeds, mucilage, bark, and roots.
Detection: Molisch’s test, Ruthenium red staining.
Extraction: Water-soluble; extracted via decoction or mucilage separation.
Examples:
Mucilage in Plantago ovata– bulk-forming laxative.
Acemannan in Aloe vera– wound healing, immune-stimulation.
Arabinogalactan in Echinacea spp.– immune-enhancing
Anthraquinones:
Anthraquinones are aromatic organic compounds known for their laxative properties. These
are found as free aglycones or glycosidically bound.
Occurrence: Found in leaves, barks, and roots.
Detection: Borntrager’s test.
Extraction:Alcoholic solvents followed by acid hydrolysis.
Examples:
• Emodin in Rheum emodi, Cassia spp.– stimulant laxative.
• Chrysophanol in Cassia tora– antimicrobial, laxative.
• Aloe-emodin in Aloe barbadensis– cathartic action.
Steroids (Phytosteroids and Sterols) :
Phytosteroids are structurally similar to animal steroids and exert hormonal and adaptogenic
effects.
Occurrence: Present in seeds, roots, rhizomes.
Detection: Liebermann–Burchard reaction.
Extraction: Chloroform and petroleum ether.
Examples: • β-sitosterol in Saw palmetto, Asparagus racemosus– anti-inflammatory.
• Stigmasterol in Glycine max– precursor for hormone synthesis.
Betalains :
Betalains are water-soluble pigments found in some plant families, with antioxidant and anti-
inflammatory properties.
Occurrence: Mainly in Caryophyllales family.
Detection: Spectrophotometric and chromatographic methods.
Extraction:Aqueous extraction.
Examples: Betanin in Beta vulgaris (beetroot)– antioxidant
Essential Oils (Volatile Oils)
These are complex mixtures of volatile, lipophilic, low molecular weight terpenoids and other
aromatic compounds that evaporate easily at room temperature.
Occurrence: Secretory cells, oil ducts, trichomes (e.g., in Lamiaceae, Rutaceae).
Detection: Thin-layer chromatography (TLC), GC-MS.
Extraction: Steam distillation, hydro-distillation.
Examples: • Eugenol in Syzygium aromaticum– antiseptic, analgesic.
• Cineole in Eucalyptus globulus– decongestant.
• Citral in Cymbopogon citratus– antimicrobial
Resins and Oleoresins :
Resins are amorphous, non-volatile solids or semi-solids formed from oxidized terpenoids or
phenolic compounds. Oleoresins are natural mixtures of resin and essential oils.
Occurrence: Gums, bark, wood exudates (e.g., Burseraceae, Pinaceae).
Detection: Solubility in alcohol, fluorescence.
Extraction:Alcohol extraction, solvent evaporation.
Examples: Guggulsterone in Commiphora wightii– anti-inflammatory, lipid-lowering.
Boswellic acid in Boswellia serrata– arthritis, inflammation.
Latex Compounds
Latex is a complex emulsion of alkaloids, enzymes, and proteins found in laticifers of some
plants.
Occurrence: Found in families like Apocynaceae, Euphorbiaceae.
Detection: Microscopy and protein/alkaloid analysis.
Extraction: Tapping and direct collection.
Examples: Papain in Carica papaya– proteolytic enzyme, digestive aid.
Calotropin in Calotropis procera– emetic, irritant, possible anticancer.
Proteins and Enzymes
Though not classic secondary metabolites, certain bioactive proteins and enzymes found in
plants have therapeutic actions.
Occurrence: Seeds, latex, fruits.
Detection: SDS-PAGE, enzyme assays.
Extraction: Cold aqueous extraction and centrifugation.
Examples: Bromelain from Ananas comosus– anti-inflammatory, digestive.
Papain from Carica papaya– proteolytic and vermifuge
Cyanogenic Glycosides :
These are glycosides that release hydrogen cyanide upon enzymatic hydrolysis—a defense
mechanism in plants.
Occurrence: Found in seeds or pits of Rosaceae family (e.g., Prunus spp.).
Detection: Sodium picrate paper test.
Toxicology Importance: Toxic in high doses; can cause cyanide poisoning.
Examples: Amygdalin in Prunus amygdalus, Prunus serotina– antitussive, controversial
anticancer use.
Glucosinolates :
These sulfur-containing compounds, mostly found in Brassicaceae, have chemopreventive
and antimicrobial properties.
Occurrence: Cruciferous vegetables (e.g., mustard, cabbage).
EnzymaticAction: Hydrolyzed by myrosinase to form isothiocyanates.
Detection: TLC or spectrophotometric assay.
Examples: Sinigrin in Brassica nigra– rubefacient, antimicrobial.
Glucoraphanin in Broccoli– precursor of sulforaphane (anticancer)
Isoflavonoids and Phytoestrogens
Sub-class of flavonoids that mimic estrogen activity, commonly found in legumes.
Occurrence: Seeds and roots of Fabaceae family.
Detection: TLC, HPLC with UV/fluorescence detection.
Examples: Genistein, Daidzein in Glycine max (soybean) – estrogenic, anti osteoporotic.
Naphthoquinones :
Colored compounds with antimicrobial and cytotoxic activity.
Occurrence: Roots and pigments in some dicots.
Detection: UV-visible spectroscopy, TLC.
Examples: Plumbagin in Plumbago zeylanica– lekhaniya, krimighna, cytotoxic
Alkylamides :
Found in a few immune-modulating plants, these have neuroactive and local anesthetic
effects.
Occurrence: Found in Asteraceae (e.g., Echinacea purpurea).
Detection: GC-MS or LC-MS.
Examples: Spilanthol in Spilanthes acmella– local anesthetic,immunomodulator
R1—CO—NH—R2
Where:- R1 = alkyl or alkenyl chain (lipid-like tail)
R2 = simple alkyl group or aroma
Importance in Standardization and Quality Control
1. Use as Marker Compounds for Identification andAuthentication
Definition: Marker compounds are specific phytoconstituents (often secondary
metabolites) used to identify and quantify herbal raw materials and formulations.
Analytical Techniques:
◦ HPTLC(High-PerformanceThin LayerChromatography):Used for visual
fingerprint profiling.
◦ HPLC(High-Performance Liquid Chromatography): Offers high sensitivity and
quantitative analysis.
◦ LC-MS/MS (Liquid Chromatography-Mass Spectrometry): Combines molecular
identification with structural elucidation.
Example:
◦ Withanolides in Withania somnifera,
◦ Curcumin in Curcuma longa,
◦ Piperine in Piper nigrum.
2. Detection of Adulterants and Substitutes
Adulteration—whether intentional or unintentional—can significantly alter the
efficacy or safety of an herbal drug.
Secondary metabolites serve as chemical fingerprints to detect the absence or
presence of the correct species.
Example:
◦ Reserpine is a known indole alkaloid in Rauwolfia serpentina. Its absence in a
sample would indicate substitution or poor quality.
Advanced tools like DNA barcoding may confirm botanical identity, but secondary
metabolite profiling confirms chemical identity, which is critical for efficacy.
(3) Ensuring Batch-to-Batch Consistency
Ayurvedic formulations can vary in potency due to differences in plant source, harvesting
time, storage, or processing. Quantification of key secondary metabolites helps maintain
consistent therapeutic efficacy and safety.
Example:
Ensuring consistent levels of sennosides in Triphala tablets or guggulsterones in Yograj
Guggulu across production batches.
The Ministry of Ayush and Pharmacopoeia Commission for Indian Medicine &
Homoeopathy (PCIM&H) mandates such standardization parameters in official monographs.
Role of Secondary Metabolites in Pharmacovigilance and Safety
1. Dose-Dependent Toxicity of Certain Metabolites
Some secondary metabolites are pharmacologically active only within a narrow
therapeutic window; beyond that, they may exhibit toxic effects.
Examples:
◦ Pyrrolizidine alkaloids (e.g., in Crotalaria spp.): hepatotoxic, genotoxic.
◦ Anthraquinones (e.g., emodin, aloe-emodin): long-term use can cause intestinal
melanosis and electrolyte imbalance.
◦ Essential oils in high doses (e.g., thujone in Artemisia absinthium): neurotoxic.
Thus, toxicovigilance of formulations—especially classical preparations or new herbal
combinations—must consider the nature and concentration of these metabolites.
2. Importance ofADME Profiling
Understanding the Absorption, Distribution, Metabolism, and Excretion (ADME)
of secondary metabolites is crucial for assessing safety, especially in polyherbal or
herb-drug use.
Absorption: Bioavailability of flavonoids, saponins, and alkaloids varies with gut
microbiota, pH, and food intake.
Distribution: Lipophilic terpenoids may cross the blood-brain barrier (e.g., menthol,
withanolides).
Metabolism: Some metabolites are prodrugs (e.g., salicin → salicylic acid), while
others generate reactive intermediates (e.g., pyrrolizidine alkaloids).
Excretion: Certain compounds are renally excreted; accumulation may occur in renal
impairment (e.g., oxalates, alkaloids).
ADME data informs the design of safe dosages, formulation stability, and the avoidance
of contraindicated combinations.
3 Prediction of Herb-Drug Interactions
•Mechanism-based predictions of interaction (especially via CYP450 enzymes, P-
glycoprotein transporters) rely on known metabolic behavior of secondary
metabolites.
•Examples:
• Piperine enhances drug bioavailability by inhibiting hepatic metabolism.
• Hypericin from Hypericum perforatum induces CYP3A4, reducing the efficacy of
several allopathic drugs.
This knowledge helps in avoiding adverse herb-drug interactions, particularly in
patients on chronic therapies (e.g., anticoagulants, antidiabetics).
4 Rational Yukti-Based Formulation and Combination
•Ayurvedic pharmacodynamics (Rasa, Guna, Virya, Vipaka) must align with
pharmacokinetic behaviour to design safe and synergistic combinations.
•For instance, combining Guduchi (immunomodulatory alkaloids) with Amalaki
(flavonoids) enhances the Rasayana effect while maintaining safety.
•Avoiding redundancy or antagonism (e.g., combining two strong purgatives or
heating virya herbs with heating drugs) ensures rational formulation.
Bridge Between Traditional and Modern Medicine: Role of Secondary
Metabolites:
[Link] of Ayurvedic Concepts
Through Phytochemistry Classical Ayurvedic texts describe therapeutic activities
(Karma) of plants based on taste, potency, and effect.
Modern science identifies the secondary metabolites responsible for these effects.
Examples:
Piperine explains the Deepana and Agnivardhaka karma of Pippali.
Curcumin justifies the Shothahara and Vishaghna actions of Haridra.
Glycyrrhizin in Yashtimadhu supports Shonitasthapana and Stanyajanana actions.
This molecular mapping validates classical pharmacology in modern scientific
terms
2. Role in Reverse Pharmacology -- Reverse pharmacology starts from clinical
observations in traditional medicine and works backward to identify active principles.
Secondary metabolites are the focus of preclinical and mechanistic studies in this
approach.
Example:
◦ The antihypertensive activity of Rauwolfia serpentina led to the isolation and
development of reserpine.
◦ Ashwagandha's adaptogenic claims guided modern research on withanolides.
Thus, reverse pharmacology helps translate empirical Ayurvedic knowledge into
evidence-based therapeutics.
3. Use in Network Pharmacology and Synergy Studies
Ayurveda promotes polyherbal formulations based on Yukti (intelligent combination).
•Network pharmacology uses computational models to understand multi-target actions
and interactions among secondary metabolites.
Example:
• Formulations like Triphala are studied for their synergistic antioxidant and gut-
modulating effects, attributed to tannins, flavonoids, and anthraquinones.
• Secondary metabolites modulate multiple signaling pathways, supporting systems
biology perspectives in Ayurveda
4. Lead Molecules for Modern Drug Discovery --
Many modern drugs have originated from traditional Ayurvedic leads based on their
secondary metabolite profile.
Examples:
◦ Artemisinin (from Artemisia annua, used in fever management) for malaria.
◦ Camptothecin from Nothapodytes foetida (used in Ayurveda) as a chemotherapeutic.
◦ Bacosides from Bacopa monnieri investigated for cognitive enhancement.
This process underscores the drug discovery potential embedded in traditional
Ayurvedic practices.
Conclusion
• Secondary metabolites are the pharmacologically active essence of medicinal
plants, forming the molecular foundation of their therapeutic potential.
• In the Ayurvedic framework, these compounds manifest as the biochemical
correlates of Rasa (taste), Guna (qualities), Virya (potency), Vipaka (post-
digestive effect), and Karma (pharmacological action).
• Their study not only affirms traditional knowledge through modern scientific
validation but also enables standardization, safety monitoring, and novel drug
development.
• As such, secondary metabolites serve as the vital bridge connecting ancient
Ayurvedic wisdom with evidence-based contemporary medicine, thereby
advancing both traditional practice and global pharmacotherapy.
Identify Key Digital Databases Used in Medicinal Plant Research
Medicinal Plant & Ethnobotany Databases
Resource Description
The Plant List Global database for accepted botanical names and
synonyms.
MPNS (Medicinal Plant Names Services, Kew) Verifies medicinal plant names across
pharmacopoeias and databases.
Tropicos(Missouri Botanical Garden) Botanical classification, herbarium specimens,
literature
eFloraof India / Flora of China / FoCeFloras Regional floristic data with medicinal plant entries.
FRLHT-TDU Medicinal Plants Database India-focused resource on traditional plant use,
Sanskrit and regional names.
ENVIS Centre on MedicinalPlants Species-wise data, conservation status, taxonomy,
usage.
PFAF (Plants For A Future) Database on edible and medicinal plants,
permaculture focus.
NAPRALERT Curated pharmacological and ethnomedicaldata on
natural products
AYUSH Sanjivani App Government of India tool for user-reported use of
Ayurvedicremedies.
NMPB Medicinal Plant Database Agro-techniques, demand-supply info, policy support.
INFLIBNET & Shodhganga Indian theses and dissertations with plant-related
research.
Ayurvedicand Traditional Medicine Databases
Resource Description
TKDL (Traditional Knowledge Digital Library) Codified knowledge from Ayurveda, Siddha, Unani
texts in 5 languages.
AYUSH Research Portal AYUSH system clinical/research studies curated by
CCRAS
TCMID (Traditional Chinese Medicine Integrated Useful for cross-traditional analysis with Ayurveda
Database)
HERB Database (Harvard TCM) Data on TCM herbs and their molecular targets,
overlaps with Indian herbs.
WIPO GREEN IP and sustainability data with some herbal product
inclusions.
Phytochemistry& Pharmacological Databases
Resource Description
PubChem (NCBI) Chemical structures, toxicity, bioactivity, and
compound info.
ChEMBL Drug-like small molecules with pharmacodynamic
data
IMPPAT Indian medicinal plants with phytoconstituent and
therapeutic mapping
[Link]’s Phytochemical & Ethnobotanical Classical reference for phytochemicals and
Database bioactivities
PhytoHub Human food phytochemicals and their metabolites.
SuperNaturalII Large natural product collection with 3D structure and
activity
CHEBI (Chemical Entities of Biological Interest) Ontology-based database of small molecular entities
ChemSpider(RSC) Extensive chemical structure repository with
identifiers.
NPASS Natural product activity and species source database.
NPACT Natural product anticancer compound database.
ZINC Ready-to-dock compounds including many
phytoconstituents.
Genomics, Proteomics & Systems Biolog y Tools
Resource Description
KEGG (Kyoto Encyclopedia of Genes and Pathways,targets,gene-compoundmapping.
Genomes)
STRING Protein–proteininteractionsandnetworks
UniProt Proteinsequencesandfunctionalannotation.
BioCyc/MetaCyc Pathway/organism-specific data; plant
metabolisminsights.
BindingDB Molecularinteractionswithdruggabletargets.
SwissTargetPrediction Predicts protein targets for bioactive small
molecules.
Tools for Data Mining, SAR & Visualization
Tool Use
SwissADME Drug-likeness, ADME, BBB permeability prediction.
pkCSM ADMET modeling and toxicity prediction
Cytoscape Herb-compound-target-disease network visualization.
STITCH Links chemical compounds to protein interactions
BATMAN-TCM Predicts targets and interactions of traditional medicine
compounds.
PASS Online Predicts over 3000 biological activities from structure.
MolSoft/ OSIRIS Property Explorer Drug-likeness and toxicity prediction from structure.
QGIS / ArcGIS Plant mapping and distribution visualization using GIS
data
Open Babel Chemical format converter for structural and docking
studies
RDKit/ KNIME Cheminformatics and bioactivity modeling pipelines.
Literature & Research Search Engines
Resource Description
Google Scholar Multidisciplinary literature search including
Ayurveda, botany, pharmacology
PubMed / PMC Biomedical journal articles including herbal
studies and clinical trials
Scopus / Web of Science Citation databases for indexed peer-reviewed
journals.
ScienceDirect, Wiley, SpringerLink Full-text access to pharmaceutical, biological,
and botanical journals.
AYUSH Research Portal Government curated repository of Ayurveda
research output.
Optional Niche Tools
Tool Use
PlantwiseKnowledge Ban Pest/disease info for medicinal plants.
Global Biodiversity Information Facility Open access to data on plant occurrence
(GBIF) records.
Ethnobotany Database (RBG Edinburgh) Field-based data on traditional medicinal
plant usage.
Digital Flora of India Botanical records from BSI (Botanical
Survey of India).
CRIS (ICMR), CTRI (Clinical Trials For checking Ayurvedicclinical trials and
Registry India) registrations.
Basic Search Strategies for Data Mining
Effective use of databases requires structured approaches:
a. Keyword-based Boolean Search
Use operators like AND, OR, and NOT to refine queries.
Example in PubMed:
"Sphaeranthus indicus" AND "anxiolytic" AND "mice“
b. Structure-based or SMILES Input
Used in PubChem or SwissADME for finding similar molecules or predicting drug-
likeness. Example: Drawing or importing the structure of eugenol to search analogs.
c. Cross-platform Integration Combine:
• TKDL for traditional claims • IMPPAT for phytoconstituent data
• ChEMBLfor biological activity • SwissADME for ADME and toxicity profiles