Please use this identifier to cite or link to this item: http://localhost:8080/xmlui/handle/123456789/4915
Title: STRUCTURE AND REACTIVITY OF HALOGENATED GC PNA BASE PAIRS – A DFT APPROACH
Authors: Ranjithkumar, Rajamani
Indumathi, K
Srimathi, P
Praveena, G
Ling Shing, Wong
Sinouvassane, Djearamane
Keywords: PNA
Halogen
DFT
Reactivity
Stability
Issue Date: 30-Nov-2023
Publisher: Journal of Experimental Biology and Agricultural Sciences
Abstract: The present study explored the structural and reactivity relationship of halogenated G-C PNA base pairs using density functional theory (DFT) calculations. The halogens such as F, Cl, and Br are substituted by replacing H atoms involved in H-bonds of the base pairs. All structures were optimized using the B3LYP/6-311++G** theory level, and positive frequencies confirmed their equilibrium states. To understand the structural variations of the considered halogenated systems, the bond distances of R─X, R─H, and X/H•••Y and the bond angles of R─X•••Y were analyzed. The obtained structural parameters and interaction energies are comparable with the previous theoretical reports. In addition, the interaction energies (Eint) and quantum molecular descriptors (QMD) are also calculated to understand the difference between halogenated PNA systems and their non-halogenated counterparts. In this study, the enhancement in the reactivity properties of halogenated PNA systems has been demonstrated, which indicates their improved responsive characteristics in various chemical reactions. Based on the available results, the halogenated PNA systems, carefully considering their substitutional position, facilitate better accommodation for the triplex formation of dsDNA/dsRNA. Therefore, it is concluded that the improved reactivity properties of halogenated PNA base pairs would make them potential candidates for various biological applications.
URI: https://jebas.org/ojs/index.php/jebas/article/view/1701/411
ISSN: 2320 8694
Appears in Collections:2.Article (95)

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