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Ph.D.
(Science)
STUDIES ON ANTI-BREAST CANCER POTENTIAL OF
PHYTOCHEMICALS DERIVED FROM SELECTED PLANT SPECIES
USING IN VITRO AND IN SILICO APPROACHES

Ph.D. Scholar : Rami Nehalkumar Vinodkumar
Research Supervisor : Dr. Bhushan Kulkarni & Dr. Sandesh Chibber

Regi. No.: 20276481004
Abstract :
Breast cancer remains a significant concern globally, with existing treatment options
often associated with adverse effects. Consequently, there is a growing interest in
exploring alternative treatments derived from natural sources. This study focuses on
investigating the potential anti-cancer properties of plant extracts obtained from the
leaves of Aegle marmelos L. and the leaves and seeds of Annona squamosa L. Various
solvents, including methanol, hexane, and water, were employed for extraction.
Preliminary phytochemical analysis revealed the presence of key phytoconstituents such
as phenols, flavonoids, alkaloids, and tannins across all extracts. Additionally, antioxidant
activity was assessed, with most extracts demonstrating favorable antioxidant
properties. The anti-cancer activity of these extracts was evaluated using the cell viability
test (MTT assay) on MCF-7 breast cancer cell lines, yielding promising results in terms of
percentage inhibition. Furthermore, identification of phytochemicals was conducted
using GC-MS and LC-MS techniques, followed by the molecular docking studies against
breast cancer target proteins (PDB ID: 2J5F and 3ERT). Eighteen promising
phytochemical candidates were selected based on docking scores and subjected to drug
likeness assessment. Three compounds were ultimately chosen for further analysis,
including toxicity testing, molecular dynamics simulations, and validation through in vitro
assays. Notably, dielsiquinone emerged as a potent compound with the significant
potential for breast cancer treatment. This comprehensive investigation underscores the
promise of natural compounds as effective and safer alternatives for breast cancer
therapy.

Key words: Breast cancer, Aegle marmelos L., Annona squamosa L., phytochemical
analysis, antioxidant activity, anti-cancer activity, molecular docking, drug likeness,
toxicity, molecular dynamics simulation.

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