Phytochemical and Antioxidant Analysis of Bioactive Compound Extract from Nelumbo nucifera against Cancer Proteins: In Silico Spectroscopic Approach

• DOI: 10.1007/s12010-024-05167-z
• Publication Date: 2025-01-09T05:57:48Z
• Authors: Renganathan Vijayan; Ponnurengam Malli...; Selcuk Hazir; A. Ram Kumar; Ramalingam Karthi...

Abstract Nelumbonucifera nucifera, an aquatic crop cultivated throughout Asian countries, belongs to the Nelumbonaceae family and has been widely used in traditional medicines with key pharmacological activities such as anti-viral, antipyretic, antioxidant, anti-steroid, anti-inflammatory, anti-arrhythmia, anti-obesity, and anti-aging properties. The present study aims to explore and assess the phytochemical composition, GC-MS profiling, antioxidant efficacy, and the major phytoconstituent phytol subjected to theoretical spectroscopic characterization using the DFT method. The phytochemical profiling of N.nucifera reveals the presence of alkaloids, carbohydrates, saponin, phenol, and flavonoids. The antioxidant efficacy of N.nucifera extract against DPPH and ABTS radicals increased concentration-dependent manner, with an IC50 value of 222.84 µg and 52.67 µg, respectively. The in silico HOMO-LUMO band gap, MESP, Mulliken, and NBO analysis highlights phytol chemical reactivity and stability. In addition, the molecular docking was performed against breast cancer SMAD proteins to confirm its antagonist property with a binding energy of -3.64 kcal/mol (6OM2), -5.49 kcal/mol (1U7F), -5.05 kcal/mol (1U7V), and − 3.73 kcal/mol (6FX4).