QSPR Modeling of Fungicides Using Topological Descriptors

Saima Parveen; Fatima Saeed; Fozia Bashir Farooq; Nusrat Parveen; Nazeran Idrees; Sumiya Nasir; Rakotondrajao Fanja

doi:10.1155/2023/9625588

QSPR Modeling of Fungicides Using Topological Descriptors

Int J Anal Chem. 2023 Sep 30:2023:9625588. doi: 10.1155/2023/9625588. eCollection 2023.

Authors

Saima Parveen¹, Fatima Saeed¹, Fozia Bashir Farooq², Nusrat Parveen¹, Nazeran Idrees¹, Sumiya Nasir³, Rakotondrajao Fanja⁴

Affiliations

¹ Government College University Faisalabad, Faisalabad 38000, Pakistan.
² Imam Muhammad Ibn Saud Islamic University, Riyadh, Saudi Arabia.
³ Prince Mohammad Bin Fahd University, Khobar 31952, Saudi Arabia.
⁴ Antananarivo University, Antananarivo, Madagascar.

Abstract

A topological index is a real number that is obtained from a chemical graph's structure. Determining the physiochemical and biological characteristics of a variety of medications is useful since it more accurately represents the theoretical characteristics of organic molecules. This is accomplished using degree-based topological indices. The QSPR research has improved the structural understanding of the physiochemical properties of fungicides. Thirteen fungicides are examined for some of their physiochemical properties, and a QSPR model is built using nine of the drugs' topological indices. Here, we examine the degree to which the topological indices and physiochemical attributes are connected. To do this, we create networks connecting each of the topological indices to the properties of fungicides and computationally construct topological indices of the drugs mentioned above. According to this QSPR model, the melting point, boiling point, flash point, complexity, surface tension, etc. of fungicides are strongly connected. It was discovered that the topological indices (TIs) applied to the fungicides more accurately represent their theoretical features and show a strong correlation with their physical attributes.