Enhancing bioinformatics engineering by utilizing graph therapeutic properties for clinically approved antitoxin drugs in zoonotic diseases

Anthrax, a zoonotic disease caused by the bacterium Bacillus anthracis. It primarily affects animals and spreads to humans through direct contact or inhalation. This article examines the correlations between physicochemical properties and topological indices of the chemical structures of drugs used to mitigate anthrax disease. This study considers the clinically approved drugs, including ciprofloxacin, levaquin, doryx, penicillin tetrapropyl, and pfizerpen, etc. For the chemical structures of these drugs, we have calculated M-polynomials of various reverse topological indices, including the reverse Zagreb-type indices, reverse atom-bond connectivity index, reverse harmonic index, and reverse sum connectivity index, etc. The relationships identified through regression analysis establish quantitative structure-property relationships (QSPR), offering insights into how the molecular structure governs the physical behavior of these antitoxins, which is foundational for future drug optimization efforts. Our findings highlight the regression coefficients that achieved the lowest SE and the maximum $$R^2$$ values, indicating the strongest structure-property correlations (such as for Molecular Weight). These robust coefficients can be used to model the structural properties of chemically similar compounds.