Molecular dynamic, Hirshfeld surface, molecular docking and drug likeness studies of a potent anti-oxidant, anti-malaria and anti-Inflammatory medicine: Pyrogallol

Molecular dynamic, Hirshfeld surface, molecular docking and drug likeness studies of a potent anti-oxidant, anti-malaria and anti-Inflammatory medicine: Pyrogallol

Pyrogallol (1, 2, 3-trihydroxybenzene) was studied by computational study analysis using density functional theory (DFT), B3LYP method using 6-311++G (d, p) as basis set. The computational study was done involving IR, UV–visible, H NMR and other parameters like, AIM theory (Atoms in molecules) for e...

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Bibliographic Details
Main Authors: M. Amin Mir, Farah Manzer Manhas, Kim Andrews, Syed M Hasnain, Abid Iqbal, Shama Sehar, Adnan Younis
Format: Article
Language:English
Published: Elsevier 2023-01-01
Series:Results in Chemistry
Subjects:
Hirshfeld surface analysis
Molecular Electrostatic Potential
Drug-likeness
Binding energy
Online Access:http://www.sciencedirect.com/science/article/pii/S2211715623000024

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http://www.sciencedirect.com/science/article/pii/S2211715623000024

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