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Structural features of Safinamide: A combined Hirshfeld surface analysis & quantum chemical treatment

Publication Type : Journal Article

Publisher : Chemical Data Collections

Source : Chemical Data Collections, Volume 17-18, p.404-414 (2018)

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Keywords : Hirshfeld surfaces, Quantum chemical analysis, Safinamide, Thermodynamic parameters

Campus : Kochi

School : School of Pharmacy

Department : Pharmaceutical Chemistry & Analysis

Year : 2018

Abstract : 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.

Cite this Research Publication : M. Joy, Bijo Mathew, and Sudarsanakumar, C., “Structural features of Safinamide: A combined Hirshfeld surface analysis & quantum chemical treatment”, Chemical Data Collections, vol. 17-18, pp. 404-414, 2018.

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