Phytocompounds Project Case Study 2

Project2:VirtualScreeningandDocking

StudiesofPhytochemicalsAgainstCancer

Thisprojectaimedtodiscoverpromising anticancerphytochemicalsthroughvirtual screeningandmoleculardockingagainstkey cancer-relatedtargetssuchasEGFR,BCL2,and MDM2.Thegoalwastoidentifyplant-derived compoundswithhighbindingaffinityandfavorable pharmacokineticprofilesusingacomputational pipelineintegratingmoleculardocking,interaction analysis,andADMETprediction.

AdvancedMethodologyPipeline

• PhytochemicalswerecuratedfromIMPPAT,TCMSP,and PubChemdatabases.

• Selectedbasedonreportedanticanceractivityandchemical diversity.

• DockingwasperformedusingAutoDockVinaagainst3D structuresfromRCSBPDB.

• Gridboxoptimizedtotargetknownactivebindingsites.

• Bindingenergiesandposestabilitywereassessed.

• UsedLigPlot+andPyMOLforvisualizing:

Hydrogenbonds

⚬ Hydrophobiccontacts

⚬ Pistackinginteractions

ADMET&Drug-LikenessProfiling 4

• EvaluatedusingSwissADMEandpkCSM.

• FocusedonAbsorption,Blood-BrainBarrierpermeability, CYP450metabolism,andtoxicityrisk.

ProjectOutcomes

• TopPhytochemicalsIdentified:

⚬ Berberine(−9.2kcal/mol)

⚬ WithaferinA(−9.0kcal/mol)

⚬ Quercetin(−8.9kcal/mol)

⚬ Curcumin(−8.7kcal/mol)

• Allcompoundsoutperformedthecontrol drug(−7.1kcal/mol).

• Interactionmappingrevealed: ⚬ 6H-bondsand4hydrophobiccontacts forWithaferinA.

⚬ Berberineshowedthehighest hydrophobicinteractionnetwork.

• ADMETprofilingshowedBerberinehad thebestpharmacokineticandsafety profile.

VisualResults

Figure1:DockingScoresofPhytochemicalsvs.Control.Allfournaturalcompoundsshowsuperior bindingaffinitycomparedtostandarddrug.

Figure2:BindingInteractionsofPhytochemicalswithCancerTarget.Stackedbarchartshowingtotal hydrogenbondsandhydrophobiccontactspercompound.

3:ADMETRadarPlot–Berberine.BerberineshowsstrongADMEpropertiesandminimal predictedtoxicity.

Figure

Conclusion

Thisstudyconfirmsthepotentialofnaturalcompoundsasleadcandidatesfor anticancertherapy.BerberineandWithaferinAareparticularlystrongcandidates basedonbindingaffinity,interactionprofiles,andADMEbehavior.

KeyAchievements:

1. Developedafullyautomatedvirtualscreeningworkflow.

2. Deliveredhigh-confidenceleadsforexperimentalfollow-up.

3. DemonstratedhownaturalmedicineandAItoolscanconvergeinmodern drugdiscovery.

ThankYou