Structure and Reactivity of Halogenated GC PNA Base Pairs – A DFT Approach

Ranjithkumar Rajamani; Indumathi K; Srimathi P; Praveena G; Ling Shing Wong; Sinouvassane Djearamane

doi:10.18006/2023.11(5).800.808

Authors

Ranjithkumar Rajamani Viyen Biotech LLP, Coimbatore, Tamil Nadu 641031, India
Indumathi K Department of Physics, PSGR Krishnammal College for Women, Coimbatore, Tamilnadu, 641004, India
Srimathi P Department of Physics, PSGR Krishnammal College for Women, Coimbatore, Tamilnadu, 641004, India
Praveena G Department of Physics, PSGR Krishnammal College for Women, Coimbatore, Tamilnadu, 641004, India
Ling Shing Wong Life Science Division, Faculty of Health and Life Sciences, INTI International University, Nilai, 71800, Malaysia
Sinouvassane Djearamane Department of Biomedical Science, Faculty of Science, UniversitiTunku Abdul Rahman, Kampar 31900, Perak, Malaysia

DOI:

https://doi.org/10.18006/2023.11(5).800.808

Keywords:

PNA, Halogen, DFT, Reactivity, Stability

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 (E_int) 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.

Author Biography

Sinouvassane Djearamane, Department of Biomedical Science, Faculty of Science, UniversitiTunku Abdul Rahman, Kampar 31900, Perak, Malaysia

Biomedical Research Unit and Lab Animal Research Centre, Saveetha Dental College, Saveetha Institute of Medical and Technical Sciences, Saveetha University, Chennai 602 105, India

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