Comprehensive Design, Molecular Docking and Biological Evaluation of Hazelnut, Walnut, Almond constituents as Novel Geno-protective DNA Minor Groove Binders

Numerous modifications may occur to the DNA structure caused by endogenous and exogenous hazardous factors initiating the progression of carcinogenesis. By evidence, a huge part of malignancies have been established as being preventable. Twelve, eight, and seven constituents of each hazelnut, walnut and almond, respectively, were designed as DNA minor groove binders. Computational predictions using Swiss ADME software that assessed ADMET properties and drug-likeness were used. Almonds were sourced, cleaned, sliced, air-dried, grinded, and macerated with absolute methanol for 48 hours. Extracts were filtered, stored, refrigerated, and subjected to a competitive displacement assay with Ethidium Bromide (EB) and Rhodamine B (RB). The results reveal almond extracts with the highest key selection vector (KSV), indicating strong affinity for EB-bound DNA and RB-bound DNA. This study highlights nuts as potential sources of bioactive compounds with geno-protective properties, contributing to natural product-based drug discovery.