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A Translational Biomedical Approach to Structural Arrangement of Amino Acids Complexes: A Combined Theoretical and Computational Study

A Heidari*

Faculty of Chemistry, California South University, 14731 Comet St. Irvine, CA 92604, USA

*Corresponding Author:
A Heidari
Faculty of Chemistry, California South University (CSU), 14731 Comet St. Irvine, CA 92604, USA
Tel: +1 (775) 410-4974
E-mail: Scholar.Researcher.Scientist@gmail.com

Received date: May 23, 2016; Accepted date: May 30, 2016; Published date: Jun 07, 2016

Citation: A Heidari. A Translational Biomedical Approach to Structural Arrangement of Amino Acids’ Complexes: A Combined Theoretical and Computational Study. Transl Biomed. 2016, 7:2.

 
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Abstract

In this short communication, respectively bonding among Boron (B3+), Aluminum (Al3+), Gallium (Ga3+), Indium (In3+) and Thallium (Tl3+) cations and Alanine, Arginine, Asparagine, Aspartic Acid, Cysteine, Glutamic Acid, Glutamine, Glycine, Proline, Selenocysteine, Serine, Tyrosine, Histidine, Isoleucine, Leucine, Lysine, Methionine, Phenylalanine, Threonine, Tryptophan and Valine ligands and also structural arrangement of the present compounds were studied, theoretically and computationally

Short Communication

In this short communication, respectively bonding among Boron (B3+), Aluminum (Al3+), Gallium (Ga3+), Indium (In3+) and Thallium (Tl3+) cations and Alanine, Arginine, Asparagine, Aspartic Acid, Cysteine, Glutamic Acid, Glutamine, Glycine, Proline, Selenocysteine, Serine, Tyrosine, Histidine, Isoleucine, Leucine, Lysine, Methionine, Phenylalanine, Threonine, Tryptophan and Valine ligands and also structural arrangement of the present compounds were studied, theoretically and computationally [1-16]. Calculations were done via HF, PM3, MM2, MM3, AM1, MP2, MP3, MP4, CCSD, CCSD(T), LDA, BVWN, BLYP and B3LYP computational methods with 31G, 6-31G*, 6-31+G*, 6-31G(3df,3pd), 6-311G, 6-311G* and 6– 311+G* basis sets, respectively. Alanine, Arginine, Asparagine, Aspartic Acid, Cysteine, Glutamic Acid, Glutamine, Glycine, Proline, Selenocysteine, Serine, Tyrosine, Histidine, Isoleucine, Leucine, Lysine, Methionine, Phenylalanine, Threonine, Tryptophan and Valine ligands are bonded to Boron (B3+), Aluminum (Al3+), Gallium (Ga3+), Indium (In3+) and Thallium (Tl3+) cations via Oxygen (O) and Nitrogen (N) atoms. It is evident that if Alanine, Arginine, Asparagine, Aspartic Acid, Cysteine, Glutamic Acid, Glutamine, Glycine, Proline, Selenocysteine, Serine, Tyrosine, Histidine, Isoleucine, Leucine, Lysine, Methionine, Phenylalanine, Threonine, Tryptophan and Valine ligands form complexes with Boron (B3+), Aluminum (Al3+), Gallium (Ga3+), Indium (In3+) and Thallium (Tl3+) cations, different isomers will be obtained. Energy of each of the isomers was optimized via HF, PM3, MM2, MM3, AM1, MP2, MP3, MP4, CCSD, CCSD(T), LDA, BVWN, BLYP and B3LYP computational methods with 31G, 6-31G*, 6-31+G*, 6-31G(3df,3pd), 6-311G, 6-311G* and 6-311+G* basis sets, respectively. The most stabilized isomers are complexes in which Boron (B3+), Aluminum (Al3+), Gallium (Ga3+), Indium (In3+) and Thallium (Tl3+) cations are bonded to Oxygen (O) in Carbonyl (C=O) group and Nitrogen (N) in Amide (R-CO-NR′R″) group in Alanine, Arginine, Asparagine, Aspartic Acid, Cysteine, Glutamic Acid, Glutamine, Glycine, Proline, Selenocysteine, Serine, Tyrosine, Histidine, Isoleucine, Leucine, Lysine, Methionine, Phenylalanine, Threonine, Tryptophan and Valine ligands. Then, numbers of Alanine, Arginine, Asparagine, Aspartic Acid, Cysteine, Glutamic Acid, Glutamine, Glycine, Proline, Selenocysteine, Serine, Tyrosine, Histidine, Isoleucine, Leucine, Lysine, Methionine, Phenylalanine, Threonine, Tryptophan and Valine ligands surrounding Boron (B3+), Aluminum (Al3+), Gallium (Ga3+), Indium (In3+) and Thallium (Tl3+) cations are increased. Energy of each of the resulting complexes was optimized via HF, PM3, MM2, MM3, AM1, MP2, MP3, MP4, CCSD, CCSD(T), LDA, BVWN, BLYP and B3LYP computational methods with 31G, 6-1G*, 6-31+G*, 6–31G(3df, 3pd), 6-311G, 6-311G* and 6–311+G* basis sets as mentioned above, respectively. Furthermore, stability energy of the complexes, bond lengths and also bond angles were investigated.

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