ESTIMATION OF INDIVIDUAL INTERACTIONS IN HALOGEN BONDED DNA BASE PAIRS

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EBRAHIMI A.; Poorasadi O.; AMIRI M.

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Seminar Paper

Paper Information

Seminar: IRANIAN CHEMISTRY CONGRESS
Year:2013 | Issue:16

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Title

ESTIMATION OF INDIVIDUAL INTERACTIONS IN HALOGEN BONDED DNA BASE PAIRS

Author(s)

EBRAHIMI A. | Poorasadi O. | AMIRI M. | Issue Writer Certificate

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Abstract

HALOGEN BOND IS AN INTERACTION THAT OCCUR BETWEEN A HALIDE (X) IN ONE MOLECULE (R-X) AND AN ELECTRON-RICH SITE IN A NEARBY LEWIS BASE (Y−R’) [1]. HALOGEN AND HYDROGEN BONDS HAVE THE SAME PROPERTIES, SUCH THAT THE FORMER MAY ALSO BE USED IN THE STRUCTURE OF ARTIFICIAL PROTEINS AND NUCLEOTIDES [2]. IN THIS WORK, INDIVIDUAL INTERACTIONS IN HALOGEN (CL AND BR)- BONDED DNA BASE PAIRS CONTAINING MODIFIED GUANINE, CYTOSINE, ADENINE AND THYMINE NUCLEOSIDES HAVE BEEN ESTIMATED USING ELECTRON CHARGE DENSITIES CALCULATED AT THE HALOGEN BOND CRITICAL POINTS BY THE ATOMS IN MOLECULES (AIM) METHOD [3]. ALL STRUCTURES WERE OPTIMIZED BY THE B3LYP METHOD IN CONJUNCTION WITH THE 6-31G* BASIS SET FOR ALL ATOMS WITH THE EXCEPTION OF IODINE THAT THE MIDIX BASIS SET WAS EMPLOYED. THE ESTIMATED INDIVIDUAL HALOGEN BOND (XB) ENERGIES HAVE BEEN STUDIED ON THE BASE OF BOND DISTANCES AND BOND ANGLES. THE RESULTS SHOW THAT INDIVIDUAL HALOGEN BOND ENERGIES ARE STRONGER, WHEN THE BOND DISTANCES ARE SHORTER AND ALSO BOND ANGLES ARE NEARER TO 180O. ACCORDING TO TABLE 1, THE MOST STRENGTH HALOGEN BOND CORRESPONDS TO BR-CONTAINING COMPLEXES IN BOTH DG:DC (N-BR…O) AND DA: DT (N…BR-N) CASES.

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APA: Copy

EBRAHIMI, A., Poorasadi, O., & AMIRI, M.. (2013). ESTIMATION OF INDIVIDUAL INTERACTIONS IN HALOGEN BONDED DNA BASE PAIRS. IRANIAN CHEMISTRY CONGRESS. SID. https://sid.ir/paper/915640/en

Vancouver: Copy

EBRAHIMI A., Poorasadi O., AMIRI M.. ESTIMATION OF INDIVIDUAL INTERACTIONS IN HALOGEN BONDED DNA BASE PAIRS. 2013. Available from: https://sid.ir/paper/915640/en

IEEE: Copy

A. EBRAHIMI, O. Poorasadi, and M. AMIRI, “ESTIMATION OF INDIVIDUAL INTERACTIONS IN HALOGEN BONDED DNA BASE PAIRS,” presented at the IRANIAN CHEMISTRY CONGRESS. 2013, [Online]. Available: https://sid.ir/paper/915640/en

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