Structural features of Safinamide: A combined Hirshfeld surface analysis & quantum chemical treatment
| Autor: | Bijo Mathew, Monu Joy, Chellappanpillai Sudarsanakumar |
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| Rok vydání: | 2018 |
| Předmět: |
Safinamide
Surface (mathematics) Quantum chemical education.field_of_study Materials science Optimized geometry 010405 organic chemistry Population General Chemistry 010402 general chemistry 01 natural sciences 0104 chemical sciences chemistry.chemical_compound chemistry Computational chemistry Molecule Molecular orbital education Natural bond orbital |
| Zdroj: | Chemical Data Collections. :404-414 |
| ISSN: | 2405-8300 |
| Popis: | Safinamide is an aminoamide based selective MAO-B inhibitor and their elementary formulation was made by Pharmacia & Upjohn as a potential anticonvulsant drug. Based on its activity, the essential milestone is to understand the diverse array of its structural outlook appropriately towards further development and modification along with its functional derivatives and analogous. To explore the geometrical features and various non-covalent interactions, we have used Hirshfeld surfaces on its reported crystal structure, and we have performed various quantum chemical analyses on its optimized geometry. With the aid of molecular electrostatic potential, natural bond orbital analysis, frontier molecular orbital analysis, Mulliken population and thermodynamic parameters, we scrutinized the geometrical features of the title molecule leading to further modifications of safinamide and its analogues with greater efficacy. |
| Databáze: | OpenAIRE |
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