Research Paper on Sodium and potassium ion coordination sites in nucleophilic adeninate contact ion-pairs: Perspective from a Molecular-Wide and Electron Density-Based (MOWED) Angle

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Title: Sodium and potassium ion coordination sites in nucleophilic adeninate contact ion-pairs: Perspective from a Molecular-Wide and Electron Density-Based (MOWED) Angle

Abstract: A useful nucleophile used in the synthesis of numerous prodrugs is the adeninate anion (Ade) (including those for HIV AIDS treatment). With Na+ and K+ (M+), it forms a contact ion-pair (CIP), but the location of the coordination is not clear from spectroscopic data. In this instance, the implicit solvation model’s molecular-wide and electron density-based (MOWED) computational approach demonstrated a clear preference for bidentate ion coordination at the N3 and N9 atoms. The N3N9-CIP exhibits I the strongest inter-ionic interaction, measured in kcal mol-1, (ii) the most stable Ade bonding framework, and (iii) the largest Ade ion-induced polarization, making the N3 and N9 the most polar and consequently the most nucleophilic atoms. Therefore, when the metal coordinated complex is thought of as the nucleophile, alkylation of the adeninate anion at these two positions can be easily explained. The trend in the majority of Ade’s nucleophilic N-atoms for the in-plane M-Ade complexes in M-Ade-(DMSO)4 molecular systems was unaffected by the explicit DMSO solvent molecules. Intermolecular chemical bonding has an interesting and unexpected chemistry, according to MOWED-based studies of the strength and nature of interactions between DMSO solvent molecules, counter ions, and Ade.

Keywords: adeninate anion; nucleobases; alkali metals; ion-pairs; coordination modes; DMSO; computational chemistry; REP-FAMSEC;molecular-wide and electron density-based (MOWED) approach

Paper Quality: SCOPUS / Web of Science Level Research Paper

Subject: Chemistry

Writer Experience: 20+ Years

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