QSPR Analysis of Drugs for Treatment of Schizophrenia Using Topological Indices

Abstract

Schizophrenia is a chronic psychotic disorder characterized primarily by cognitive deficits. Drugs and therapies are helpful in managing the symptoms, mostly with long-term compliance. There is a pressing need to design more efficient drugs with fewer adverse effects. Solubility, metabolic stability, toxicity, permeability, and transporter effects are important parameters in the efficacy of drug design, which in turn depend upon different physical and chemical characteristics of drugs. In recent years, there has been growing interest in developing computational tools for the discovery and development of drugs for schizophrenia. Some of these methods use machine learning algorithms to predict the efficacy and side effects of the potential drugs. Other studies have used computer simulations to understand the molecular mechanisms underlying the disease and identify new targets for drug development. Topological indices are numeric quantities linked to the chemical structure of drugs and predict the properties, reactivity, and stability of drugs through the quantitative structure−property relationship (QSPR). This work is aimed at using statistical techniques to link QSPR correlating properties with connectivity indices using linear regression. The QSPR model gives quite a better estimation of the properties of drugs, such as melting point, boiling point, enthalpy, flash point, molar refractivity, refractive index, complexity, molecular weight, and refractivity. Results are validated by comparing actual values to estimated values for the drugs.

Curcumin-Conjugated PAMAM Dendrimers of Two Generations: Comparative Analysis of Physiochemical Properties Using Adriatic Topological Indices

“…The mathematical regression methods are widely used in pharmacodynamics, chemometrics, toxicology, and pharmacokinetics . Several TIs are defined for hypoglycemic agents, anti-Alzheimers drugs, antiparasitic drugs, headache medications, and cancer medications to aid researchers in understanding their physical properties and related chemical processes. − …”

“… 35 Several TIs are defined for hypoglycemic agents, anti-Alzheimers drugs, antiparasitic drugs, headache medications, and cancer medications to aid researchers in understanding their physical properties and related chemical processes. 36 − 40 …”

Investigating the properties of octane isomers by novel neighborhood product degree-based topological indices

“…QSPR modeling employs graph theory to predict a drug's properties based on its molecular structure. Researchers develop QSPR models using statistical and mathematical methods to quantify the relationship between the molecular structure and the properties of interest [2][3][4][5].…”