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In silico characterization of indole-substituted densely functionalized pyrrole against breast cancer: Integrating DFT, molecular docking, MD simulations, and ADME analysis

H. M. Chandra Mouli, Dharipally Harini, Nadeem Shaikh, Rahul Khemchandani, Shambhavi Shreya, Anupam Jana, Gananadhamu Samanthula

2025Journal of Molecular Structure18 citationsDOI

Topics & Concepts

ChemistryADMEIndole testIn silicoPyrroleDocking (animal)Computational chemistryBreast cancerStereochemistryComputational biologyCombinatorial chemistryCancerOrganic chemistryBiochemistryMedicineInternal medicineBiologyGeneNursingIn vitroSynthesis and biological activitySynthesis and Characterization of PyrrolesMulticomponent Synthesis of Heterocycles
In silico characterization of indole-substituted densely functionalized pyrrole against breast cancer: Integrating DFT, molecular docking, MD simulations, and ADME analysis | Litcius