QSPR Model Through Revan Indices to Predict Physicochemically and ADMET Properties of Anti-Flaviviral Drugs to Treat Zika Virus
Biointerface Research in Applied Chemistry · 2023
In chemical graph theory, a topological index is a tool that converts a chemical structure into a real number used to predict a molecule's various physical and chemical properties. It finds application in QSPR/QSAR investigations, quantum chemistry, and stereochemistry in drug discovery and pharmacology. The Zika virus (ZIKV), a flavivirus spread by Aedes mosquitoes, has evolved into a human menace that has become a global health crisis. Because there is no specific vaccination or treatment for ZIKV infection, the disease is treated with repurposed anti-flaviviral medications such as Mefloquine, Sertraline, Niclosamide, Tizoxanide, PHA-690509, Ribavirin, Emricasan, and Sofosbuvir. This article predicted the physicochemical and pharmacokinetic properties (ADMET) of the anti-flaviviral drugs using the QSPR model based on several Revan indices. The cubic regression model was used to analyze the relationships between these properties and indices. Further, some of the best predictive topological indices for the physicochemical and pharmacokinetic characteristics of anti-flaviviral therapies are identified, which will help the pharmaceutical and biotherapeutic industries to create new ZIKV capsules, medications, and vaccines.