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Corrigendum to “Antiureolytic activity of new water-soluble thiadiazole derivatives: Spectroscopic, DFT, and molecular docking studies” Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 272 (2022) 120971 (Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy (2022) 272, (S1386142522001196), (10.1016/j.saa.2022.120971))

Lookup NU author(s): Emeritus Professor Bill CleggORCiD

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Abstract

© 2022 Elsevier B.V. The authors regret: 1. Can you kindly please add: Methodology, Resources, Writing-Original Draft, writing-Review & Editing to the contributions of Abanoub Mosaad Abdallah (in CRediT authorship contribution statement).2. Can you kindly please add: Writing-Original Draft, Data curation to the contributions of Zahraa S. Al-Garawi (in CRediT authorship contribution statement).3. Can you kindly please replace the paragraph (last paragraph in 3.5. Molecular docking study): Thus, the results obtained from the molecular docking simu- lation studies confirmed that the binding mode was consistentwith the practical urease inhibitory activity (IC50 values) of the investigated compounds. Moreover, these promising results pro- vided us with some information about the main role of those compounds to structurally counter the ureolytic activity. Some direct and indirect advanced interactions between the active groups of the inhibitors and some functional residues located inside the active pocket of the enzyme are mainly happened. These interactions are appreciably contributed in reducing the enzyme activity. With the paragraph: Thus, the results obtained from the molecular docking simulation studies confirmed that the binding mode was consistent with the practical urease inhibitory activity (IC50 values) of the investigated compounds. Moreover, these promising results provided us with some information about the main role of those compounds in structurally countering the ureolytic activity. Some direct and indirect advanced interactions between the active groups of the inhibitors and some functional residues located inside the active pocket of the enzyme are mainly concerned. These interactions contribute appreciably to reducing the enzyme activity.The authors would like to apologise for any inconvenience caused.


Publication metadata

Author(s): Al-Qaisi ZHJ, Al-Garawi ZS, Al-Karawi AJM, Hammood AJ, Abdallah AM, Clegg W, Mohamed GG

Publication type: Note

Publication status: Published

Journal: Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Year: 2022

Volume: 274

Print publication date: 05/06/2022

Online publication date: 09/03/2022

Acceptance date: 02/04/2018

ISSN (print): 1386-1425

ISSN (electronic): 1873-3557

Publisher: Elsevier B.V.

URL: https://doi.org/10.1016/j.saa.2022.121102

DOI: 10.1016/j.saa.2022.121102


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