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First report on exploration of structural features of natural compounds (NPACT database) for anti-breast cancer activity (MCF-7): QSAR-based virtual screening, molecular docking, ADMET, MD simulation, and DFT studies

Lomash Banjare, Anjali Murmu, Nilesh Kumar Pandey, Balaji Wamanrao Matore, Purusottam Banjare, Arijit Bhattacharya, Shovanlal Gayen, Jagadish Singh, Partha Pratim Roy

2024In Silico Pharmacology12 citationsDOIOpen Access PDF

Topics & Concepts

MCF-7Quantitative structure–activity relationshipVirtual screeningDocking (animal)Breast cancerComputer scienceChemistryComputational biologyComputational chemistryCancerMolecular dynamicsStereochemistryMedicineHuman breastBiologyInternal medicineNursingComputational Drug Discovery MethodsSynthesis and biological activityCancer Research and Treatment
First report on exploration of structural features of natural compounds (NPACT database) for anti-breast cancer activity (MCF-7): QSAR-based virtual screening, molecular docking, ADMET, MD simulation, and DFT studies | Litcius