A paradigmatic approach to the molecular descriptor computation for some antiviral drugs

Muhammad Usman Ghani, Muhammad Imran, S. Sampathkumar, Fairouz Tchier, K. Pattabiraman, Ahmad Zubair Jan

Research output: Contribution to journalArticlepeer-review

Abstract

In theoretical chemistry, topological indices are commonly employed to model the physico-chemical properties of chemical compounds. Mathematicians frequently use Zagreb indices to calculate a chemical compound's strain energy, melting point, boiling temperature, distortion, and stability. The current global pandemic caused by the new SARS-CoV-2, also known as COVID-19, is a significant public health concern. Various therapy modalities are advised. The issue has become worse since there hasn't been enough counseling. Researchers are looking at compounds that might be used as SARS and MERS therapies based on earlier studies. In several quantitative structure-property-activity relationships (QSPR and QSAR) studies, a variety of physiochemical properties are successfully represented by topological indices, a sort of molecular descriptor that just specifies numerical values connected to a substance's molecular structure. This study investigates several irregularity-based topological indices for various antiviral medicines, depending on the degree of irregularity. In order to evaluate the effectiveness of the generated topological indices, a QSPR was also carried out using the indicated pharmaceuticals, the various topological indices, and the various physiochemical features of these antiviral medicines. The acquired results show a substantial association between the topological indices being studied by the curve-fitting approach and the physiochemical properties of possible antiviral medicines.

Original languageEnglish
Article numbere21401
JournalHeliyon
Volume9
Issue number11
DOIs
Publication statusPublished - Nov 2023

Keywords

  • Antiviral drugs
  • Edge partition
  • Graph polynomials
  • Irregularity indices
  • Topological indices

ASJC Scopus subject areas

  • General

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