Journal
JOURNAL OF MOLECULAR STRUCTURE
Volume 1221, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.molstruc.2020.128800
Keywords
Isoniazid; X-ray analysis; DFT; Hirshfeld surface analysis; alpha-glucosidase; alpha-amylase; Molecular docking
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Funding
- Deanship of Scientific Research at King Khalid University [R.G.P. 2/115/41]
- PPR2-MESRSFC-CNRST-P10 project (Morocco)
- Mohammed V University of Rabat
- Ministry of Higher Education and Scientific Research of Tunisia
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In this present work, the newly synthesized compound E)-N'-(5-bromo-2-hydroxybenzylidene)isonicotinohydrazide (2) has been synthesized and characterized by IR, H-1 & C-13 NMR, ESI-MS and single crystal X-ray diffraction analysis using experimental and theoretical methods. The molecular geometry, vibrational frequencies, frontier molecular orbital (HOMO-LUMO) energies and thermodynamic properties of the title molecule were explored using Density Functional Theory (DFT) calculation via B3LYP method with 6-31++G (d,p) basis set. Moreover, Hirshfeld and Molecular electrostatic potential (MEP) surfaces analyses were investigated. In addition, the title compound was evaluated for their in vitro antidiabetic activity against a-glucosidase and alpha-amylase enzymes. Finally, Molecular docking studies were performed between the title ligand and 1CLV/2ZE0 enzymes. Docking calculations showed that the 2-2ZE0 complex is more stable than 2-1CLV complex, since it has the best inhibitory impact whose their total energy score equal to -108.68 kcal/mol. Docking results reveal that the main interaction forces are H-bond and van der Waals interactions. (C) 2020 Published by Elsevier B.V.
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