A Generalized Approach to Understand the CoMFA and CoMSIA Analysis Within the Framework of Density Functional Theory

Alejandro Morales-Bayuelo

doi:doi:10.11648/j.ijctc.20221001.12

| Peer-Reviewed

A Generalized Approach to Understand the CoMFA and CoMSIA Analysis Within the Framework of Density Functional Theory

Alejandro Morales-Bayuelo

Published in International Journal of Computational and Theoretical Chemistry (Volume 10, Issue 1)

Received: 22 April 2022 Accepted: 11 May 2022 Published: 8 June 2022

Views: Downloads:

Download PDF

Share This Article

Twitter
Linked In
Facebook

Abstract

Our working group has worked to find methodologies that can relate the CoMFA and CoMSIA calculations with density functional theory, considering the mathematical context that it represents in terms of chemical reactivity indices. Currently, the three-dimensional quantitative structure-activity relationship (3D QSAR) models have many applications; however due to the complexity to understand its results is necessary postulate new methodologies. In this sense, this work postulates a generalized version joining the quantum similarity field and chemical reactivity descriptors within the framework of density functional theory. One of the advantages of Quantum Molecular Similarity is that it uses electronic density as object of study. The CoMFA and CoMSIA results can be modeled joining MQS and chemical reactivity; in this context these outcomes can be applied in QSAR correlations and docking studies to understand the biological activity of some molecular set. This generalized methodology can be applied to understand the biological activity on a molecular set taking a reference compound. In order to understand its corrections from the structural and electronic point of view.

Published in	International Journal of Computational and Theoretical Chemistry (Volume 10, Issue 1)
DOI	10.11648/j.ijctc.20221001.12
Page(s)	9-13
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), 2024. Published by Science Publishing Group

Keywords

CoMFA, CoMSIA, 3D-QSAR, Molecular Quantum Similarity (MQS), Chemical Reactivity Descriptors, Density Functional Theory (DFT)

References

[1]	(a) Morales-Bayuelo A, Matute R A, Caballero J 2015 J. Mol. Model. 21, 156. (b) Morales-Bayuelo A, Caballero J 2015 Mol2Net, 2015, 1 (Section B), pages 1-13, Proceedings.
[2]	Carbó-Dorca R, Arnau M, Leyda L 1980 Int. J. Quant. Chem. 17, 1185.
[3]	Amat L, Carbó-Dorca R 2002 Int. J. Quant. Chem. 87, 59.
[4]	Gironés X, Carbó-Dorca R 2006 QSAR Comb. Sci. 25, 579.
[5]	Carbó-Dorca R, Gironés X 2005 Int. J. Quat. Chem. 101, 8.
[6]	Bultinck P, Rafat M, Ponec R, Gheluwe B V, Carbó-Dorca R, Popelier P 2006 J. Phys. Chem. A. 110, 7642.
[7]	Robert D, Amat L, Carbó-Dorca R 1999 J. Chem. Inf. Comp. Sci. 39, 333.
[8]	(a) Morales-Bayuelo A, Vivas-Reyes R. 2013 J. Math. Chem. 51, 125. (b) Morales-Bayuelo A, Vivas-Reyes R. 2013 J. Math. Chem. 51, 1835. (c) Morales-Bayuelo A, Torres J, Vivas-Reyes R 2012 J. Theor. Comput. Chem. 11, 1. (d) Morales-Bayuelo A, Vivas-Reyes R. 2014 J. Quant. Chem. Article ID 239845, 19 pages. (e) Morales-Bayuelo A, Vivas-Reyes R. J. Quant. Chem. 2014, Article ID 850163, 12 pages.
[9]	Parr R G, Yang W 1989 Density Functional Theory of Atoms and Compounds; Oxford University Press: New York.
[10]	Geerlings P, De Proft F, Langenaeker W, 2003 Chem. Rev. 103, 1793.
[11]	R. Carbó-Dorca, J. Math. Chem. 23, 353 (1998).
[12]	R. Carbó-Dorca, Adv. Molec. Simil. 2, 43–72 (1998).
[13]	E. Besalu, X. Girones, L. Amat, R. Carbo- Dorca. Acc Chem Res. 2002; 35: 289- 295.
[14]	R. Carbó:Dorca, L. D. Mercado. Communications on quantum similarity, part 3: a geometric-quantum similarity molecular superposition algorithm. J. Com. Chem. 32, (2010) 582–599.
[15]	X. Gironés, R. Carbó: Dorca. Modelling toxicity using molecular quantum similarity measures. QSAR Combinator. Sci. 25, (2006) 579–589.
[16]	R. Carbó-Dorca, E. Besalú, L. D. Mercado. Communications on quantum similarity (2): a geometric discussion on holographic electron density theorem and confined quantum similarity measures. J. Com. Chem. 32, (2011) 2452–2462.
[17]	Bultinck P, Gironés X, Carbó-Dorca R (2005) Rev. Comput. Chem. 21, 127.
[18]	Hirshfeld F L 1977 Theor. Chim. Acta. 44, 129.
[19]	De Proft F, Van Alsenoy C, Peeters A, Langenaeker W, Geerlings P 2002 J. Comput. Chem. 23, 1198.
[20]	Randic M, Johnson M A, Maggiora G M 1990. In Concepts and Applications of Molecular Similarity, Design of Compounds with Desired Properties. Eds., Wiley-Interscience. New York. 77.
[21]	(a) Boon G, Van Alsenoy C, De Proft F, Bultinck P, Geerlings P 2005 J. Mol. Struct. 727, 49. (b) Morales-Bayuelo A, Caballero, J. 2015 J. Mol. Mod. 21, 45.
[22]	Ayers P W, Anderson J S M, Bartolotti L J 2005 Int. J Quant. Chem. 101, 520.
[23]	Harbola MK, Chattaraj PK, Parr RG 1991 Isr. J. Chem. 31, 395.
[24]	Pearson R G 1997 Chemical Hardness; Applications from Compounds to Solids; Wiley-VHC, Verlag GMBH: Weinheim, Germany.
[25]	Yang W T, Parr R G 1985 Proc. Natl. Acad. Sci. 82, 6723.
[26]	Chattaraj PK, Sarkar U, Roy DR 2006 Chem. rev. 106, 2065.
[27]	Ayers P, Parr R G 2000 J. Am. Chem. Soc. 122, 2010.
[28]	Galván M, Pérez P, Contreras R, Fuentealba P 1999 Chem. Phys. Lett. 30, 405.
[29]	Mortier W J, Yang W 1986 J. Am. Chem. Soc. 108, 5708.
[30]	Fuentealba P, Pérez P, Contreras R 2000 J. Chem. Phys. 113, 2544.
[31]	Oliveira M, Cenzi G, Nunes RR, Andrighetti, Valadão D MS, Reis C, Oliveira Simões CM, Nunes RJ, Júnior MC, Taranto AG, Sanchez BAM, Viana GHR Varotti FP 2013 Molecules. 18, 15276.
[32]	Carbó-Dorca R 2013 J Math Chem. 51, 289.
[33]	Carbó-Dorca R 2008 J Math Chem. 44, 621.

Cite This Article

Plain Text BibTeX RIS

APA Style

Alejandro Morales-Bayuelo. (2022). A Generalized Approach to Understand the CoMFA and CoMSIA Analysis Within the Framework of Density Functional Theory. International Journal of Computational and Theoretical Chemistry, 10(1), 9-13. https://doi.org/10.11648/j.ijctc.20221001.12

Copy | Download

ACS Style

Alejandro Morales-Bayuelo. A Generalized Approach to Understand the CoMFA and CoMSIA Analysis Within the Framework of Density Functional Theory. Int. J. Comput. Theor. Chem. 2022, 10(1), 9-13. doi: 10.11648/j.ijctc.20221001.12

Copy | Download

AMA Style

Alejandro Morales-Bayuelo. A Generalized Approach to Understand the CoMFA and CoMSIA Analysis Within the Framework of Density Functional Theory. Int J Comput Theor Chem. 2022;10(1):9-13. doi: 10.11648/j.ijctc.20221001.12

Copy | Download

@article{10.11648/j.ijctc.20221001.12,
  author = {Alejandro Morales-Bayuelo},
  title = {A Generalized Approach to Understand the CoMFA and CoMSIA Analysis Within the Framework of Density Functional Theory},
  journal = {International Journal of Computational and Theoretical Chemistry},
  volume = {10},
  number = {1},
  pages = {9-13},
  doi = {10.11648/j.ijctc.20221001.12},
  url = {https://doi.org/10.11648/j.ijctc.20221001.12},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ijctc.20221001.12},
  abstract = {Our working group has worked to find methodologies that can relate the CoMFA and CoMSIA calculations with density functional theory, considering the mathematical context that it represents in terms of chemical reactivity indices. Currently, the three-dimensional quantitative structure-activity relationship (3D QSAR) models have many applications; however due to the complexity to understand its results is necessary postulate new methodologies. In this sense, this work postulates a generalized version joining the quantum similarity field and chemical reactivity descriptors within the framework of density functional theory. One of the advantages of Quantum Molecular Similarity is that it uses electronic density as object of study. The CoMFA and CoMSIA results can be modeled joining MQS and chemical reactivity; in this context these outcomes can be applied in QSAR correlations and docking studies to understand the biological activity of some molecular set. This generalized methodology can be applied to understand the biological activity on a molecular set taking a reference compound. In order to understand its corrections from the structural and electronic point of view.},
 year = {2022}
}

Copy | Download

TY  - JOUR
T1  - A Generalized Approach to Understand the CoMFA and CoMSIA Analysis Within the Framework of Density Functional Theory
AU  - Alejandro Morales-Bayuelo
Y1  - 2022/06/08
PY  - 2022
N1  - https://doi.org/10.11648/j.ijctc.20221001.12
DO  - 10.11648/j.ijctc.20221001.12
T2  - International Journal of Computational and Theoretical Chemistry
JF  - International Journal of Computational and Theoretical Chemistry
JO  - International Journal of Computational and Theoretical Chemistry
SP  - 9
EP  - 13
PB  - Science Publishing Group
SN  - 2376-7308
UR  - https://doi.org/10.11648/j.ijctc.20221001.12
AB  - Our working group has worked to find methodologies that can relate the CoMFA and CoMSIA calculations with density functional theory, considering the mathematical context that it represents in terms of chemical reactivity indices. Currently, the three-dimensional quantitative structure-activity relationship (3D QSAR) models have many applications; however due to the complexity to understand its results is necessary postulate new methodologies. In this sense, this work postulates a generalized version joining the quantum similarity field and chemical reactivity descriptors within the framework of density functional theory. One of the advantages of Quantum Molecular Similarity is that it uses electronic density as object of study. The CoMFA and CoMSIA results can be modeled joining MQS and chemical reactivity; in this context these outcomes can be applied in QSAR correlations and docking studies to understand the biological activity of some molecular set. This generalized methodology can be applied to understand the biological activity on a molecular set taking a reference compound. In order to understand its corrections from the structural and electronic point of view.
VL  - 10
IS  - 1
ER  -

Copy | Download

Author Information

Alejandro Morales-Bayuelo

Faculty of Engineering, Industrial Engineering Program, Centro de Investigación de Procesos del Tecnológico Comfenalco (CIPTEC), Fundacion Universitaria Tecnologico Comfenalco, Cartagena, Colombia

Download PDF

Sections

Plain Text BibTeX RIS

APA Style

Alejandro Morales-Bayuelo. (2022). A Generalized Approach to Understand the CoMFA and CoMSIA Analysis Within the Framework of Density Functional Theory. International Journal of Computational and Theoretical Chemistry, 10(1), 9-13. https://doi.org/10.11648/j.ijctc.20221001.12

Copy | Download

ACS Style

Alejandro Morales-Bayuelo. A Generalized Approach to Understand the CoMFA and CoMSIA Analysis Within the Framework of Density Functional Theory. Int. J. Comput. Theor. Chem. 2022, 10(1), 9-13. doi: 10.11648/j.ijctc.20221001.12

Copy | Download

AMA Style

Alejandro Morales-Bayuelo. A Generalized Approach to Understand the CoMFA and CoMSIA Analysis Within the Framework of Density Functional Theory. Int J Comput Theor Chem. 2022;10(1):9-13. doi: 10.11648/j.ijctc.20221001.12

Copy | Download

@article{10.11648/j.ijctc.20221001.12,
  author = {Alejandro Morales-Bayuelo},
  title = {A Generalized Approach to Understand the CoMFA and CoMSIA Analysis Within the Framework of Density Functional Theory},
  journal = {International Journal of Computational and Theoretical Chemistry},
  volume = {10},
  number = {1},
  pages = {9-13},
  doi = {10.11648/j.ijctc.20221001.12},
  url = {https://doi.org/10.11648/j.ijctc.20221001.12},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ijctc.20221001.12},
  abstract = {Our working group has worked to find methodologies that can relate the CoMFA and CoMSIA calculations with density functional theory, considering the mathematical context that it represents in terms of chemical reactivity indices. Currently, the three-dimensional quantitative structure-activity relationship (3D QSAR) models have many applications; however due to the complexity to understand its results is necessary postulate new methodologies. In this sense, this work postulates a generalized version joining the quantum similarity field and chemical reactivity descriptors within the framework of density functional theory. One of the advantages of Quantum Molecular Similarity is that it uses electronic density as object of study. The CoMFA and CoMSIA results can be modeled joining MQS and chemical reactivity; in this context these outcomes can be applied in QSAR correlations and docking studies to understand the biological activity of some molecular set. This generalized methodology can be applied to understand the biological activity on a molecular set taking a reference compound. In order to understand its corrections from the structural and electronic point of view.},
 year = {2022}
}

Copy | Download

TY  - JOUR
T1  - A Generalized Approach to Understand the CoMFA and CoMSIA Analysis Within the Framework of Density Functional Theory
AU  - Alejandro Morales-Bayuelo
Y1  - 2022/06/08
PY  - 2022
N1  - https://doi.org/10.11648/j.ijctc.20221001.12
DO  - 10.11648/j.ijctc.20221001.12
T2  - International Journal of Computational and Theoretical Chemistry
JF  - International Journal of Computational and Theoretical Chemistry
JO  - International Journal of Computational and Theoretical Chemistry
SP  - 9
EP  - 13
PB  - Science Publishing Group
SN  - 2376-7308
UR  - https://doi.org/10.11648/j.ijctc.20221001.12
AB  - Our working group has worked to find methodologies that can relate the CoMFA and CoMSIA calculations with density functional theory, considering the mathematical context that it represents in terms of chemical reactivity indices. Currently, the three-dimensional quantitative structure-activity relationship (3D QSAR) models have many applications; however due to the complexity to understand its results is necessary postulate new methodologies. In this sense, this work postulates a generalized version joining the quantum similarity field and chemical reactivity descriptors within the framework of density functional theory. One of the advantages of Quantum Molecular Similarity is that it uses electronic density as object of study. The CoMFA and CoMSIA results can be modeled joining MQS and chemical reactivity; in this context these outcomes can be applied in QSAR correlations and docking studies to understand the biological activity of some molecular set. This generalized methodology can be applied to understand the biological activity on a molecular set taking a reference compound. In order to understand its corrections from the structural and electronic point of view.
VL  - 10
IS  - 1
ER  -

Copy | Download