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On entropy measures for molecular structure of remdesivir system and their applications

  • Caicai Feng
  • , Mehwish Hussain Muhammad
  • , Muhammad Kamran Siddiqui*
  • , Syed Ajaz K. Kirmani
  • , Shazia Manzoor
  • , Muhammad Farhan Hanif
  • *Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

17 Scopus citations

Abstract

In medical sciences, the molecular structure is discussed under the consideration of the topological index, and related biological, pharmaceutical, medical and chemical properties of various drugs are examined by computing topological indices. Many scientific experiments are ongoing for the medication of COVID-19 by using redeliver. In this paper, our objective is to calculate the degree-based temperature indices and their respective temperature entropies for the molecular graph of remdesivir R. In this study, we derived some degree-based temperature descriptors. Also, we computed temperature entropies of molecular structure by constructing the relation of degree-based temperature descriptors with the help of specific information functions. Moreover, we analyzed and provided a graphical comparison of the calculated outcomes. These computed results maybe lead to the discovery of more effective drugs and modified vaccines for the overcome with COVID-19.

Original languageEnglish
Article numbere26957
JournalInternational Journal of Quantum Chemistry
Volume122
Issue number18
DOIs
StatePublished - 15 Sep 2022
Externally publishedYes

Bibliographical note

Publisher Copyright:
© 2022 Wiley Periodicals LLC.

Keywords

  • Balaban temperature index
  • COVID-19
  • Zagreb temperature indices
  • entropy
  • forgotten temperature index
  • general Randić temperature index
  • remdesivir
  • temperature indices

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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