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...
| Main Authors: | , , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2023-01-01
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| Series: | Results in Chemistry |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2211715623000024 |