Designing Solvents to Extract Nutraceuticals from Multicomponent Sugar Cane Wax Using a Computer-Aided Molecular Design (CAMD) Approach

Nutraceuticals, derived from natural sources, such as sugar cane, beeswax, rice bran, and seeds, are high-value food supplements. Octacosanol, a prominent nutraceutical, offers numerous health benefits including anti-Parkinsonian effects and enhanced athletic endurance. Extensive experimental research has been conducted to extract octacosanol from various sources. This study focuses on two important challenges: one, isolation of octacosanol or obtaining high-purity octacosanol extract from sugar cane wax, and two, the development of a computer-aided molecular design (CAMD) approach to identify optimal solvents for extracting the desired compound from a multicomponent system. To obtain nutraceuticals or long-chain hydrocarbons from a multicomponent system via extraction, the application of CAMD to design optimal solvents has not been reported before and represents a novel contribution of this work. The results demonstrate that these newly designed solvents outperform the commonly used solvents in previous experimental studies.