Abstract
Fruits of the Capsicum family or chilies, native to Mexico and Central America, exhibit highly diverse biological effects, including antioxidant, anti-inflammatory, and anticarcinogenic properties. This research used computational chemistry to determine the interactions between Capsaicin (CAP) and nitrogenous bases (NB). Parameterized semi-empirical model number 3 (SE-PM3) drew the corresponding molecules in the Hyperchem simulator. The geometry was optimized with the Polak Ribiere method, and the variables of HOMO-LUMO, Band gap (BG), Electronic potential (EP), and other properties were calculated. We found a small HOMO-LUMO energy gap of CAP molecules. This overlap leads us to conclude that CAP can form spheres and micelles. As a general conclusion, we found that CAP is not a mutagenic agent. Among 49 interactions, CAP showed its first interaction with uracil (CAP: U2), and therefore, it evidenced 19 more related interactions with freely formed NB.
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