Latest advances in molecular topology applications for drug discovery

Zanni, Riccardo; Gálvez-Llompart, María; García-Domènech, Ramón; Gálvez, Jorge

doi:10.1517/17460441.2015.1062751

Cited by 40 publications

(33 citation statements)

References 76 publications

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“…[1][2][3] Among them, topological indices are the usual choice, because of their low computational complexity and fairly simple identification of structure-property relationships. [4][5][6][7] There are hundreds of topological descriptors. 2 A natural way for their classification is by the origin of parameters that are used in their definitions.…”

Section: Introductionmentioning

confidence: 99%

On Relationships of Eigenvalue–Based Topological Molecular Descriptors

Redžepović¹,

Furtula

2020

ACSi

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Three eigenvalue-based topological molecular descriptors are compared using several datasets of alkanes. Two of them are well-known and frequently employed in various QSPR/QSAR investigations, and third-one is a newly derived whose predictive potential is yet to be proven. The relations among them are found and discussed. Structural parameters that govern these relations are identified and the corresponding formulas based on multiple linear regression have been obtained. It has been shown that all three investigated indices are encoding almost the same structural information of a molecule. They differ only by the extent of the sensitivity on a structural branching of a molecule and on the number of non-bonding molecular orbitals.

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Section: Introductionmentioning

confidence: 99%

On Relationships of Eigenvalue–Based Topological Molecular Descriptors

Redžepović¹,

Furtula

2020

ACSi

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“…In the past decades, these two-dimensional topological indices have been used as a powerful approach to discover many new drugs, such as anticonvulsants, anineoplastics, antimalarials, and antiallergics and Silico generation [4][5][6][7][8]. Therefore, the practice has proven that the topological indices and the quantitative structure-activity relationships (QSAR) have moved from an attractive possibility to representing a foundation stone in the process of drug discovery and other research areas [9][10][11][12].…”

Section: Application Backgroundmentioning

confidence: 99%

General (α,2)-Path Sum-Connectivirty Indices of One Important Class of Polycyclic Aromatic Hydrocarbons

Wang

2018

Symmetry

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The general (α, t)-path sum-connectivity index of a molecular graph originates from many practical problems, such as the three-dimensional quantitative structure-activity relationships (3D QSAR) and molecular chirality. For arbitrary nonzero real number α and arbitrary positive integerwhere we take the sum over all possible paths of length t of G and two paths v i 1 v i 2 · · · v i t+1 and v i t+1 · · · v i 2 v i 1 are considered to be one path. In this work, one important class of polycyclic aromatic hydrocarbons and their structures are firstly considered, which play a role in organic materials and medical sciences. We try to compute the exact general (α, 2)-path sum-connectivity indices of these hydrocarbon systems. Furthermore, we exactly derive the monotonicity and the extremal values of these polycyclic aromatic hydrocarbons for any real number α. These valuable results could produce strong guiding significance to these applied sciences.

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“…Hoy en día, el estudio de la relación cuantitativa estructura-actividad "Quantitative Structure Activity Relationship" (QSAR) se considera una herramienta tan valiosa como básica en el campo de la investigación sobre desarrollo de nuevos fármacos. Se integra dentro de las técnicas in silico, también llamadas técnicas por simulación computacional [8,9].…”

Section: Introductionunclassified

Aplicación de la topología molecular a la predicción de la actividad antiparasitaria frente a Giardia intestinalis y Trichomonas vaginalis de derivados del 2-Acylamino-nitro-1,3-tiazol

Izquierdo-García¹,

Lindsay-Pérez²,

Alaoui-Bouhamid³

et al. 2020

Nereis

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Giardia intestinalis y Trichomonas vaginalis destacan por su importancia clínica. G. intestinalis causa la giardiosis, una parasitosis de gran importancia epidemiológica y clínica por presentar una elevada prevalencia. T. vaginalis causa la tricomoniasis, la enfermedad de transmisión sexual (ETS) no viral con mayor incidencia del mundo. Ambas parasitosis comparten el mismo tratamiento farmacológico: los nitroimidazoles. Se ha aplicado la topología molecular en la búsqueda de derivados del 2-Acylamino-nitro-1,3-tiazol con actividad antiparasitaria frente a G. intestinalis y T. vaginalis. Con el análisis lineal discriminante se obtuvo un modelo capaz de clasificar correctamente el 92,85 % de los compuestos estudiados en ambos parásitos. Para predecir la actividad antiparasitaria, se llevó a cabo un análisis de regresión multilineal capaz de explicar el 83,2 % de la varianza en G. intestinalis, y el 89,4 % en T. vaginalis. Por último, se llevó a cabo un cribado molecular para buscar nuevos compuestos potencialmente activos frente a ambos parásitos.

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Latest advances in molecular topology applications for drug discovery

Cited by 40 publications

References 76 publications

On Relationships of Eigenvalue–Based Topological Molecular Descriptors

On Relationships of Eigenvalue–Based Topological Molecular Descriptors

General (α,2)-Path Sum-Connectivirty Indices of One Important Class of Polycyclic Aromatic Hydrocarbons

Aplicación de la topología molecular a la predicción de la actividad antiparasitaria frente a Giardia intestinalis y Trichomonas vaginalis de derivados del 2-Acylamino-nitro-1,3-tiazol

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