Thisprojectaimedtodiscoverpromising anticancerphytochemicalsthroughvirtual screeningandmoleculardockingagainstkey cancer-relatedtargetssuchasEGFR,BCL2,and MDM2.Thegoalwastoidentifyplant-derived compoundswithhighbindingaffinityandfavorable pharmacokineticprofilesusingacomputational pipelineintegratingmoleculardocking,interaction analysis,andADMETprediction.
• 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.
• 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.
Figure1:DockingScoresofPhytochemicalsvs.Control.Allfournaturalcompoundsshowsuperior bindingaffinitycomparedtostandarddrug.
Figure2:BindingInteractionsofPhytochemicalswithCancerTarget.Stackedbarchartshowingtotal hydrogenbondsandhydrophobiccontactspercompound.
3:ADMETRadarPlot–Berberine.BerberineshowsstrongADMEpropertiesandminimal predictedtoxicity.
Thisstudyconfirmsthepotentialofnaturalcompoundsasleadcandidatesfor anticancertherapy.BerberineandWithaferinAareparticularlystrongcandidates basedonbindingaffinity,interactionprofiles,andADMEbehavior.
1. Developedafullyautomatedvirtualscreeningworkflow.
2. Deliveredhigh-confidenceleadsforexperimentalfollow-up.
3. DemonstratedhownaturalmedicineandAItoolscanconvergeinmodern drugdiscovery.
