Quantum chemical calculations, spectroscopic properties and molecular docking studies of a novel piperazine derivative
This work is devoted to investigating the molecular geometry, biological activities, electronic and vibrational characteristics of 1-phenylpiperazin-1,4-diium nitrate monohydrate (1PPNO3) by combining quantum chemical calculations with molecular docking. The geometric structure has been optimized wi...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2021-03-01
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| Series: | Journal of King Saud University: Science |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S1018364720303967 |