Density functional theoretical analysis with experimental, invitro bioactivity and molecular docking investigations on the pesticide Albendazole

Density functional theoretical analysis with experimental, invitro bioactivity and molecular... Chemical Physics Letters 695 (2018) 1–7 Contents lists available at ScienceDirect Chemical Physics Letters journal homepage: www.elsevier.com/locate/cplett Research paper Density functional theoretical analysis with experimental, invitro bioactivity and molecular docking investigations on the pesticide Albendazole P. Divya, V. Bena Jothy Department of Physics and Research Centre, Women’s Christian College, Nagercoil 629 001, Tamil Nadu, India article i nfo abstract Article history: Optimized structural parameters of Albendazole and corresponding vibrational assignments have been Received 14 November 2017 studied using infrared and Raman spectroscopy combined with quantum-chemical calculations. In final form 27 January 2018 Results of these spectroscopic studies have been successfully compared against obtained experimental Available online 31 January 2018 data. Difference between experimental and calculated CH group wavenumbers was blue-shifted by 1 1 58 cm and 43 cm , respectively due to electronic effects. In NBO analysis the increase in energies and the shortening of CAN and C@O bonds gives clear evidence that the resonance of the benzimidazole ring is increased by the groups. Best binding score of Albendazole was obtained with protein 4NQ6 (5. 58 kcal/mol). 2018 Elsevier B.V. All rights reserved. 1. Introduction found that the fungal strain Aspergillus flaves has highest inhibition zone in all the http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Chemical Physics Letters Elsevier

Density functional theoretical analysis with experimental, invitro bioactivity and molecular docking investigations on the pesticide Albendazole

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Publisher
Elsevier
Copyright
Copyright © 2018 Elsevier B.V.
ISSN
0009-2614
eISSN
1873-4448
D.O.I.
10.1016/j.cplett.2018.01.055
Publisher site
See Article on Publisher Site

Abstract

Chemical Physics Letters 695 (2018) 1–7 Contents lists available at ScienceDirect Chemical Physics Letters journal homepage: www.elsevier.com/locate/cplett Research paper Density functional theoretical analysis with experimental, invitro bioactivity and molecular docking investigations on the pesticide Albendazole P. Divya, V. Bena Jothy Department of Physics and Research Centre, Women’s Christian College, Nagercoil 629 001, Tamil Nadu, India article i nfo abstract Article history: Optimized structural parameters of Albendazole and corresponding vibrational assignments have been Received 14 November 2017 studied using infrared and Raman spectroscopy combined with quantum-chemical calculations. In final form 27 January 2018 Results of these spectroscopic studies have been successfully compared against obtained experimental Available online 31 January 2018 data. Difference between experimental and calculated CH group wavenumbers was blue-shifted by 1 1 58 cm and 43 cm , respectively due to electronic effects. In NBO analysis the increase in energies and the shortening of CAN and C@O bonds gives clear evidence that the resonance of the benzimidazole ring is increased by the groups. Best binding score of Albendazole was obtained with protein 4NQ6 (5. 58 kcal/mol). 2018 Elsevier B.V. All rights reserved. 1. Introduction found that the fungal strain Aspergillus flaves has highest inhibition zone in all the

Journal

Chemical Physics LettersElsevier

Published: Mar 1, 2018

References

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