Fortified tofu red banana peel as a nutritional modulator: Computational and molecular insights into food-drug interactions and genetic targets in autism spectrum disorder.

BACKGROUND: Neurodevelopmental anomalies are features of drug-induced ASD and often accompany behavioural challenges. A promising approach to mitigating the side effects of antiepileptic treatments involves nutraceuticals and fortified foods. Experimental investigations are laborious, but molecular modelling, including docking and dynamics simulations, elucidates compatibility between drugs and food phytonutrients at the atomic level.

AIM: This study aims to formulate and profile the phytonutrients of tofu fortified with red banana peel, predict the computational affinity of TFBP phytonutrients against CNS targets, and evaluate high-affinity bio constituents for drug-food interactions critical in ASD using computational simulations.

METHODOLOGY: Fortification of tofu with red banana peel, experimental evaluation of phytonutrients using GC-MS, HPLC, ICP-OES, antioxidant potency, XRD and FTIR. Computational molecular modelling study of food phytonutrient affinity against significant targets of ASD pathological targets using a molecular docking approach. Moreover, a top computational formulation study of drug-food phytonutrient compatibility using explicit molecular dynamics techniques.

RESULTS: Nutraceuticals in TFBP showed strong binding affinities with most ASD targets. Tryptophan, benzeneethanamine, and vaccenoylglycerol were key phytochemicals studied for drug-food compatibility. Based on energetics and bulk properties, tryptophan was most compatible with VPA, suggesting its role in modulating neurotransmitter homeostasis, synaptic stability, and autophagy in ASD.