A DFT Study and Hirshfeld Surface Analysis of the Molecular Structures, Radical Scavenging Abilities and ADMET Properties of 2-Methylthio(methylsulfonyl)-[1,2,4]triazolo [1,5-<i>a</i>]quinazolines: Guidance for Antioxidant Drug Design

A DFT Study and Hirshfeld Surface Analysis of the Molecular Structures, Radical Scavenging Abilities and ADMET Properties of 2-Methylthio(methylsulfonyl)-[1,2,4]triazolo [1,5-<i>a</i>]quinazolines: Guidance for Antioxidant Drug Design

Optimisation at B3LYP/6-311G(d,p) was used in a DFT study of the characteristics of 2-methylthio(methylsulfonyl)-triazoloquinazolines (<b>1</b>, <b>2</b>). The design-critical role of intramolecular hydrogen bonding in stabilising both structures is emphasised. The stability...

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Bibliographic Details
Main Authors: Ahmed H. Bakheit, Hatem A. Abuelizz, Rashad Al-Salahi
Format: Article
Language:English
Published: MDPI AG 2023-07-01
Series:Crystals
Subjects:
triazoloquinazolines
DFT
hirshfeld
ADMET
antioxidant activity
Online Access:https://www.mdpi.com/2073-4352/13/7/1086

Internet

https://www.mdpi.com/2073-4352/13/7/1086

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