Understanding the interaction of nucleotides with UVC light: an insight from quantum chemical calculation-based findings

Short-wave ultraviolet (also called UVC) irradiation is a well-adopted method of viral inactivation due to its ability to damage genetic material. A fundamental problem with the UVC inactivation method is that its mechanism of action on viruses is still unknown at the molecular level. To address this problem, herein we investigate the response mechanism of genome materials to UVC light by means of quantum chemical calculations. The spectral properties of four nucleotides, namely, adenine, cytosine, guanine, and uracil, are mainly focused on. Meanwhile, the transition state and reaction rate constant of uracil molecules are also considered to demonstrate the difficulty level of adjacent nucleotide reaction without and with UVC irradiation. The results show that the peak wavelengths are 248.7 nm, 226.1 nm (252.7 nm), 248.3 nm, and 205.8 nm (249.2 nm) for adenine, cytosine, guanine, and uracil nucleotides, respectively. Besides, the reaction rate constants of uracil molecules are 6.419 × 10⁻⁴⁹ s⁻¹ M⁻¹ and 5.436 × 10¹¹ s⁻¹ M⁻¹ for the ground state and excited state, respectively. Their corresponding half-life values are 1.56 × 10⁴⁸ s and 1.84 × 10⁻¹² s. This directly suggests that the molecular reaction between nucleotides is a photochemical process and the reaction without UVC irradiation almost cannot occur.