The Effect of Sulphur Atom on the Structure of Biomolecule 2-Thiocytosine in the Gas-Phase, Solid-State, and Hydrated Forms and in DNA-DNA Microhelices as Compared to Canonical Ones.

• Tác giả: Valentin Alba Aparicio, Josefa Isasi Marín, Mauricio Alcolea Palafox, Vinod Kumar Rastogi, Sergio Toninelli Rodriguez, Jitendra Kumar Vats
• Ngôn ngữ: eng
• Thông tin xuất bản: Switzerland : Molecules (Basel, Switzerland) , 2025
• Bộ sưu tập: NCBI
• ID: 78536

Tóm tắt

This study is focused on the effects of the sulphur atom in position 2 of the cytosine molecule, 2-thiocytosine (2TC), on the molecular structural parameters in the isolated state, as well as in the hydration, solid state arrangement, Watson-Crick pairs, and DNA-DNA microhelices, as compared to the canonical form. The main six tautomers were optimised at the MP2 and CCSD levels, and the sulphur atom does not show any effect on the stability trend of cytosine. The energy difference between