Rapid Iodination Kinetic Studies of o-Toluidine in Aqueous Medium: A Pharmacokinetic Insight from QSAR and Molecular Docking of its Iodo Product with Cytochrome P450
Year: 2024
Type: article
Abstract: The kinetic data of uncatalyzed rapid iodination of o-toluidine using molecular iodine in aqueous medium was investigated by employing hydrodynamic voltammetry (HV) technique. The frequency factor, activation energy and entropy change accompanying the reaction were evaluated. The reaction followed second order kinetics that had a half-life of 90 s and specific reaction rate 888.87 M s–1 at 22.1 ºC. The iodo product was formed via the green route in the aqueous solvent. The physico-chemical characteristics, lipophilicity, water solubility and pharmacokinetic parameters were derived by QSAR analysis. The docking of the iodo product with cytochrome P450 exhibited steric and physiological complementarity of the ligand-protein interface through hydrogen bonding and pi-pi stacking interactions, indicating that the product exhibited metabolic activity was similar to the existing drugs.
Source: Asian Journal of Chemistry
Authors: R.R. Sangpal, Vitthal T. Borkar, B.B. Bahule, Snehal S. Latpate, Varsha Marathe
Institution: Savitribai Phule Pune University
Language: English
Topic: Chemical Reaction Mechanisms
Subfield: Organic Chemistry
Field: Chemistry
Domain: Physical Sciences
Open Access status: diamond
OpenAlex ID: W4402999700