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On Certain Degree Based and Bond-additive Topological Indices of Dodeca-benzo-circumcorenene.
Gunasekar, Tharmalingam; Kathavarayan, Ponnusamy; Alsinai, Ammar; Murugan, Govindhan.
Afiliación
  • Gunasekar T; Department of Mathematics, Vel Tech Rangarajan Dr. Sagunthala R & D Institute of Science and Technology, Chennai, 600062, Tamil Nadu, India.
  • Kathavarayan P; Department of Mathematics, Vel Tech Rangarajan Dr. Sagunthala R & D Institute of Science and Technology, Chennai, 600062, Tamil Nadu, India.
  • Alsinai A; Department of Mathematics, Chennai Institute of Technology (Autonomous), Chennai, 600069, Tamil Nadu, India.
  • Murugan G; Department of Mathematics, University of Mysore, Mysore, India.
Comb Chem High Throughput Screen ; 27(11): 1629-1641, 2024.
Article en En | MEDLINE | ID: mdl-38213147
ABSTRACT

BACKGROUND:

Chemical graph theory has been used to mathematically model the various physical and biological aspects of chemical substances. A mathematical formulation that may be applied to any graph and can characterise a molecule structure is known as a topological index or molecular descriptor.

METHOD:

It is convenient and efficient to analyse the mathematical values and further research on various physical properties of a molecule based on these molecular descriptors. They provide useful alternatives to lengthy, expensive, and labour-intensive laboratory experiments. The topological indices can be used to predict the chemical structures, physicochemical properties, and biological activities using quantitative structure-activity relationships (QSARs) and quantitative structure-property relationships (QSPRs).

RESULT:

In this study, the molecular descriptors of the Dodeca-benzo-circumcorenene compounds are derived based on their corresponding molecular structures.

CONCLUSION:

The computed indices are then compared graphically to study their relationship with the molecular structure and with each other..
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Relación Estructura-Actividad Cuantitativa Tipo de estudio: Prognostic_studies Idioma: En Revista: Comb Chem High Throughput Screen Asunto de la revista: BIOLOGIA MOLECULAR / QUIMICA Año: 2024 Tipo del documento: Article País de afiliación: India Pais de publicación: Emiratos Árabes Unidos
Texto completo
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Relación Estructura-Actividad Cuantitativa Tipo de estudio: Prognostic_studies Idioma: En Revista: Comb Chem High Throughput Screen Asunto de la revista: BIOLOGIA MOLECULAR / QUIMICA Año: 2024 Tipo del documento: Article País de afiliación: India Pais de publicación: Emiratos Árabes Unidos