Molecular interaction parameters and RSM: CCFD simulation integration for intensifying the extraction of bioactive compounds from moringa oleifera leaves

Abstract This study explores molecular solvent interactions through Hansen solubility parameters (HSP) and Flory-Huggins’s parameters to identify the most efficient solvent systems for extracting bioactive compounds from Moringa oleifera (MO) leaves. A Central Composite Face Design (CCFD) in response surface methodology (RSM) was employed to optimize Soxhlet extraction process, resulting the TPC of 245.040 μg GAE mg −1 and a TFC of 81.731 μg QE mg −1 at MeOH: Ace ratio of 1:2, temperature of 100 °C and a period of 240 min. Meanwhile, for achieving 99.099% of DPPH scavenging required MeOH: Ace ratio of 1:3, temperature of 80.50 °C, and extraction duration of 72.375 min. Liquid Chromatography Time-of-Flight Mass Spectrometry (LC-TOF-MS) analysis identified key bioactive compounds of phenolics, flavonoids and vitamin C in the MO extract. Subsequent Fourier-transform infrared spectroscopy (FTIR) revealed a hydroxyl group peak at 3262 cm −1 , confirming hydroxyl groups in phenolic compounds. X-ray diffraction (XRD) revealed both partial crystallinity and amorphous regions in the sample, providing an ideal balance between stability and adaptability. Scanning electron microscopy (SEM) showcased the extracted powder as small particulates with a glassy, flaky-like structure, while Atomic Absorption Spectroscopy (AAS) confirmed trace heavy metals (Pb > Fe > Zn > Cu) in MO extract was aligning with World Health Organization (WHO) safety standards. This study highlights an integrated approach for ensuring the quality and safety of the MO extracts.