Computational Study of Benzothiazole Derivatives for Conformational, Thermodynamic and Spectroscopic Features and Their Potential to Act as Antibacterials

Computational Study of Benzothiazole Derivatives for Conformational, Thermodynamic and Spectroscopic Features and Their Potential to Act as Antibacterials

Benzothiazole analogs are very interesting due to their potential activity against several infections. In this research, five benzothiazole derivatives were studied using density functional theory calculations. The optimized geometry, geometrical parameters and vibrational spectra were analyzed. The...

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Bibliographic Details
Main Authors: Adeel Mubarik, Sajid Mahmood, Nasir Rasool, Muhammad Ali Hashmi, Muhammad Ammar, Sadaf Mutahir, Kulsoom Ghulam Ali, Muhammad Bilal, Muhammad Nadeem Akhtar, Ghulam Abbas Ashraf
Format: Article
Language:English
Published: MDPI AG 2022-06-01
Series:Crystals
Subjects:
density functional theory
conformational analysis
benzothiazole
hyperpolarizability
molecular docking
Online Access:https://www.mdpi.com/2073-4352/12/7/912

Internet

https://www.mdpi.com/2073-4352/12/7/912

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