Heliyon (Jan 2025)
Mathematical modeling and QSPR analysis of hepatitis treatment drugs through connection indices an innovative approach
Abstract
Chemical structures may be defined based on their topology, which allows for the organization of molecules and the representation of new structures with specific properties. We use topological indices, which are precise numerical measurements independent of structure, to measure the bonding arrangement of a chemical network. An essential objective of studying topological indices is to collect and alter chemical structure data to develop a mathematical relationship between structures and physico-chemical properties, bio-activities, and associated experimental factors. Topological indices establish the correlation between molecular characteristics, such as physical, chemical, thermodynamic, and biological activity, and their corresponding chemical structures in Quantitative Structure-Property Relationships (QSPR) and Quantitative Structure-Activity Relationships (QSAR).Hepatitis, in its advanced stages, can lead to the development of mental illnesses. Effective management of symptoms frequently entails regular use of medicine and therapy for a prolonged period. Assurance of the safety and efficacy of drug design is of utmost importance. Various parameters, including solubility, metabolic stability, toxicity, permeability, and transporter effects, depending on the physical and chemical properties of the treatment, impact the efficacy of biopharmacological design.Increasingly, computational approaches have become indispensable in the discipline of pharmaceutical discoveries and development. The major objective of this work is to examine the chemical appropriateness of connection indices in evaluating six physico-chemical properties of the 14 medicines used for the treatment of hepatitis. This work conducts QSPR analysis to obtain the most accurate approximations for the physico-chemical attributes of pharmacological agents employed in the treatment of hepatitis.
