The body of humans and animals contains large quantities of urea, which is believed to serve as an excretory agent for removing excess protein in it. With regard to the toxicity of this substance in the body there is no clarity, whether it is a uremic toxin, or whether this substance is not toxic. It is possible that the role of urea in the body is connected with its metabolites. It is known that there are substances that are derivatives of urea, which exhibit high biological activity. Instance, the well-known carbamide derivative, hydroxycarbamide has gained recognition as an important anticancer drug and an effective promising therapeutic agent for sickle cell anemia. The discovery of new substances and the establishment of their properties is an important task of science, both theoretical and practical. Urea can be a source of new substances, urea derivatives with interesting properties. The aim of the work was, on the basis of quantum mechanical studies, to find out the fundamental possibility of the existence of other urea-derived substances and some other substances of a similar nature and to carry out a comparative analysis of their properties in terms of the interaction of their molecules with water molecules and with each other. In this work, the possibility of the existence of many substances that are derivatives of urea was discovered. Regarding the new urea-derived substances discovered by us, they can be divided into two groups of substances, substances containing a carbohydroxyl group in their composition and substances not containing it. Among the discovered new substances containing a karbohydroxyl group, a substance was found that is an isomer of urea. Based on the quantum mechanical approach, a comparative analysis of the structure, charge and energy properties of carbamide, hydroxycarbamide, and a number of new virtually synthesized carbamide derivatives is carried out. The work shows how the molecules of these substances interact with each other and with water molecules. Numerical values of geometric, charge and energy characteristics of new substances are given and the results obtained are discussed.
| Published in | International Journal on Data Science and Technology (Volume 7, Issue 3) |
| DOI | 10.11648/j.ijdst.20210703.11 |
| Page(s) | 40-53 |
| Creative Commons |
This is an Open Access article, distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution and reproduction in any medium or format, provided the original work is properly cited. |
| Copyright |
Copyright © The Author(s), 2021. Published by Science Publishing Group |
Carbamide, Urea, Carbamidol, Ureanol, Hydroxycarbamide, Quantum Mechanics, Molecular Structure
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APA Style
Yury Mikhailovich Petrenko. (2021). On New Substances of Urea Derivatives Obtained by the Quantum-mechanical Method ab Initio, Their Structural-geometric, Charge and Energy Properties. International Journal on Data Science and Technology, 7(3), 40-53. https://doi.org/10.11648/j.ijdst.20210703.11
ACS Style
Yury Mikhailovich Petrenko. On New Substances of Urea Derivatives Obtained by the Quantum-mechanical Method ab Initio, Their Structural-geometric, Charge and Energy Properties. Int. J. Data Sci. Technol. 2021, 7(3), 40-53. doi: 10.11648/j.ijdst.20210703.11
AMA Style
Yury Mikhailovich Petrenko. On New Substances of Urea Derivatives Obtained by the Quantum-mechanical Method ab Initio, Their Structural-geometric, Charge and Energy Properties. Int J Data Sci Technol. 2021;7(3):40-53. doi: 10.11648/j.ijdst.20210703.11
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author = {Yury Mikhailovich Petrenko},
title = {On New Substances of Urea Derivatives Obtained by the Quantum-mechanical Method ab Initio, Their Structural-geometric, Charge and Energy Properties},
journal = {International Journal on Data Science and Technology},
volume = {7},
number = {3},
pages = {40-53},
doi = {10.11648/j.ijdst.20210703.11},
url = {https://doi.org/10.11648/j.ijdst.20210703.11},
eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ijdst.20210703.11},
abstract = {The body of humans and animals contains large quantities of urea, which is believed to serve as an excretory agent for removing excess protein in it. With regard to the toxicity of this substance in the body there is no clarity, whether it is a uremic toxin, or whether this substance is not toxic. It is possible that the role of urea in the body is connected with its metabolites. It is known that there are substances that are derivatives of urea, which exhibit high biological activity. Instance, the well-known carbamide derivative, hydroxycarbamide has gained recognition as an important anticancer drug and an effective promising therapeutic agent for sickle cell anemia. The discovery of new substances and the establishment of their properties is an important task of science, both theoretical and practical. Urea can be a source of new substances, urea derivatives with interesting properties. The aim of the work was, on the basis of quantum mechanical studies, to find out the fundamental possibility of the existence of other urea-derived substances and some other substances of a similar nature and to carry out a comparative analysis of their properties in terms of the interaction of their molecules with water molecules and with each other. In this work, the possibility of the existence of many substances that are derivatives of urea was discovered. Regarding the new urea-derived substances discovered by us, they can be divided into two groups of substances, substances containing a carbohydroxyl group in their composition and substances not containing it. Among the discovered new substances containing a karbohydroxyl group, a substance was found that is an isomer of urea. Based on the quantum mechanical approach, a comparative analysis of the structure, charge and energy properties of carbamide, hydroxycarbamide, and a number of new virtually synthesized carbamide derivatives is carried out. The work shows how the molecules of these substances interact with each other and with water molecules. Numerical values of geometric, charge and energy characteristics of new substances are given and the results obtained are discussed.},
year = {2021}
}
TY - JOUR T1 - On New Substances of Urea Derivatives Obtained by the Quantum-mechanical Method ab Initio, Their Structural-geometric, Charge and Energy Properties AU - Yury Mikhailovich Petrenko Y1 - 2021/08/13 PY - 2021 N1 - https://doi.org/10.11648/j.ijdst.20210703.11 DO - 10.11648/j.ijdst.20210703.11 T2 - International Journal on Data Science and Technology JF - International Journal on Data Science and Technology JO - International Journal on Data Science and Technology SP - 40 EP - 53 PB - Science Publishing Group SN - 2472-2235 UR - https://doi.org/10.11648/j.ijdst.20210703.11 AB - The body of humans and animals contains large quantities of urea, which is believed to serve as an excretory agent for removing excess protein in it. With regard to the toxicity of this substance in the body there is no clarity, whether it is a uremic toxin, or whether this substance is not toxic. It is possible that the role of urea in the body is connected with its metabolites. It is known that there are substances that are derivatives of urea, which exhibit high biological activity. Instance, the well-known carbamide derivative, hydroxycarbamide has gained recognition as an important anticancer drug and an effective promising therapeutic agent for sickle cell anemia. The discovery of new substances and the establishment of their properties is an important task of science, both theoretical and practical. Urea can be a source of new substances, urea derivatives with interesting properties. The aim of the work was, on the basis of quantum mechanical studies, to find out the fundamental possibility of the existence of other urea-derived substances and some other substances of a similar nature and to carry out a comparative analysis of their properties in terms of the interaction of their molecules with water molecules and with each other. In this work, the possibility of the existence of many substances that are derivatives of urea was discovered. Regarding the new urea-derived substances discovered by us, they can be divided into two groups of substances, substances containing a carbohydroxyl group in their composition and substances not containing it. Among the discovered new substances containing a karbohydroxyl group, a substance was found that is an isomer of urea. Based on the quantum mechanical approach, a comparative analysis of the structure, charge and energy properties of carbamide, hydroxycarbamide, and a number of new virtually synthesized carbamide derivatives is carried out. The work shows how the molecules of these substances interact with each other and with water molecules. Numerical values of geometric, charge and energy characteristics of new substances are given and the results obtained are discussed. VL - 7 IS - 3 ER -
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