Cooperativity of Three Fragments : Protonated or Methylated Makaluvamine, Water Molecule and Glutamic Acid Molecule in Twelve Complexes and their Stabilities. A Study Performed at B3LYP/6-31+G(D,P) Level

Cooperativity of Three Fragments : Protonated or Methylated Makaluvamine, Water Molecule and Glutamic Acid Molecule in Twelve Complexes and their Stabilities. A Study Performed at B3LYP/6-31+G(D,P) Level

Soleymane Kone

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Sekou Diomande

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El-Hadji Sawaliho Bamba

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Université Félix Houphouët-Boigny

Cooperativity of Three Fragments : Protonated or Methylated Makaluvamine, Water Molecule and Glutamic Acid Molecule in Twelve Complexes and their Stabilities. A Study Performed at B3LYP/6-31+G(D,P) Level

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Abstract

Makaluvamines are used by intercalation in the DNA for the treatment of cancer cells such as colon cancer, prostate cancer, breast cancer…. This work studies energetic and geometrical parameters of stability of the 3-body complexes formed by six Makaluvamines, first protonated and then methylated by interactions with a water molecule and a glutamic acid molecule (Glu. Ac), a protein residue of topoisomerase II. This study was carried out by the quantum chemistry method of density functional theory (DFT). Firstly, we determined the energy of each super-molecule, the energies of all units of two fragments and one fragment in the geometries of the complexes. We have also determined the energies of 2-body and 3-body interaction, cooperativity, relaxation and total interaction. The results of these calculations helped to appreciate the rigidity of each fragment between the isolated and complex states. They also allowed knowing the stability of each complex and the contribution of each interaction term to this stability.

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Funding

No external funding was declared for this work.

Conflict of Interest

The authors declare no conflict of interest.

Ethical Approval

No ethics committee approval was required for this article type.

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Not applicable for this article.

How to Cite This Article

Soleymane Kone. 2020. \u201cCooperativity of Three Fragments : Protonated or Methylated Makaluvamine, Water Molecule and Glutamic Acid Molecule in Twelve Complexes and their Stabilities. A Study Performed at B3LYP/6-31+G(D,P) Level\u201d. Global Journal of Science Frontier Research - B: Chemistry GJSFR-B Volume 20 (GJSFR Volume 20 Issue B1).

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GJSFR Volume 20 Issue B1

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Crossref Journal DOI 10.17406/GJSFR

Print ISSN 0975-5896

e-ISSN 2249-4626

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GJSFR-B Classification FOR Code: 250502

Submission ReceivedDecember 29, 2019
Peer Review Double Blind
Handling Editor
Accepted January 24, 2020
Published February 3, 2020

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v1.2

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March 11, 2020

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