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Computational and experimental insight into antituberculosis agent, (E)-benzyl-2-(4-hydroxy-2-methoxybenzylidene) hydrazinecarbodithioate: ADME analysis

A new Schiff base, (E)-benzyl-2-(4-hydroxy-2-methoxybenzylidene)hydrazinecarbodithioate (compound 1) has been synthesized and experimentally characterized by the IR, UV-Vis, (1)H-NMR and mass spectroscopies. The theoretical study of the synthesized compound was evaluated using the density functional...

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Autores principales: Pal, Tarun Kumar, Mumit, Mohammad Abdul, Hossen, Jewel, Paul, Subrata, Alam, Md. Ashraful, Islam, Md. Al-Amin-Al-Azadul, Sheikh, Md. Chanmiya
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8546424/
https://www.ncbi.nlm.nih.gov/pubmed/34729438
http://dx.doi.org/10.1016/j.heliyon.2021.e08209
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author Pal, Tarun Kumar
Mumit, Mohammad Abdul
Hossen, Jewel
Paul, Subrata
Alam, Md. Ashraful
Islam, Md. Al-Amin-Al-Azadul
Sheikh, Md. Chanmiya
author_facet Pal, Tarun Kumar
Mumit, Mohammad Abdul
Hossen, Jewel
Paul, Subrata
Alam, Md. Ashraful
Islam, Md. Al-Amin-Al-Azadul
Sheikh, Md. Chanmiya
author_sort Pal, Tarun Kumar
collection PubMed
description A new Schiff base, (E)-benzyl-2-(4-hydroxy-2-methoxybenzylidene)hydrazinecarbodithioate (compound 1) has been synthesized and experimentally characterized by the IR, UV-Vis, (1)H-NMR and mass spectroscopies. The theoretical study of the synthesized compound was evaluated using the density functional theory (DFT) at B3LYP/6-31G+(d,p) basis set. The electronic absorption spectrum of compound 1 was evaluated using time-dependent density functional theory. Besides, in silico studies were done for the prediction of absorption, distribution, metabolism and excretion profiles of compound 1. According to the result, the theoretical data were well fitted with the experimental values. The studied compound has low chemical reactivity and high kinetic stability. In the molecular electrostatic potential map, the negative and positive potential sites were found around electronegative atoms and hydrogen atoms of compound 1, respectively. The 97.75% Lewis and 2.25% non-Lewis structure were present in the studied molecule. The molecular docking results reveal that compound 1 can be used as antituberculosis agent as compare to ethambutol.
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spelling pubmed-85464242021-11-01 Computational and experimental insight into antituberculosis agent, (E)-benzyl-2-(4-hydroxy-2-methoxybenzylidene) hydrazinecarbodithioate: ADME analysis Pal, Tarun Kumar Mumit, Mohammad Abdul Hossen, Jewel Paul, Subrata Alam, Md. Ashraful Islam, Md. Al-Amin-Al-Azadul Sheikh, Md. Chanmiya Heliyon Research Article A new Schiff base, (E)-benzyl-2-(4-hydroxy-2-methoxybenzylidene)hydrazinecarbodithioate (compound 1) has been synthesized and experimentally characterized by the IR, UV-Vis, (1)H-NMR and mass spectroscopies. The theoretical study of the synthesized compound was evaluated using the density functional theory (DFT) at B3LYP/6-31G+(d,p) basis set. The electronic absorption spectrum of compound 1 was evaluated using time-dependent density functional theory. Besides, in silico studies were done for the prediction of absorption, distribution, metabolism and excretion profiles of compound 1. According to the result, the theoretical data were well fitted with the experimental values. The studied compound has low chemical reactivity and high kinetic stability. In the molecular electrostatic potential map, the negative and positive potential sites were found around electronegative atoms and hydrogen atoms of compound 1, respectively. The 97.75% Lewis and 2.25% non-Lewis structure were present in the studied molecule. The molecular docking results reveal that compound 1 can be used as antituberculosis agent as compare to ethambutol. Elsevier 2021-10-19 /pmc/articles/PMC8546424/ /pubmed/34729438 http://dx.doi.org/10.1016/j.heliyon.2021.e08209 Text en © 2021 The Authors. Published by Elsevier Ltd. https://creativecommons.org/licenses/by-nc-nd/4.0/This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/).
spellingShingle Research Article
Pal, Tarun Kumar
Mumit, Mohammad Abdul
Hossen, Jewel
Paul, Subrata
Alam, Md. Ashraful
Islam, Md. Al-Amin-Al-Azadul
Sheikh, Md. Chanmiya
Computational and experimental insight into antituberculosis agent, (E)-benzyl-2-(4-hydroxy-2-methoxybenzylidene) hydrazinecarbodithioate: ADME analysis
title Computational and experimental insight into antituberculosis agent, (E)-benzyl-2-(4-hydroxy-2-methoxybenzylidene) hydrazinecarbodithioate: ADME analysis
title_full Computational and experimental insight into antituberculosis agent, (E)-benzyl-2-(4-hydroxy-2-methoxybenzylidene) hydrazinecarbodithioate: ADME analysis
title_fullStr Computational and experimental insight into antituberculosis agent, (E)-benzyl-2-(4-hydroxy-2-methoxybenzylidene) hydrazinecarbodithioate: ADME analysis
title_full_unstemmed Computational and experimental insight into antituberculosis agent, (E)-benzyl-2-(4-hydroxy-2-methoxybenzylidene) hydrazinecarbodithioate: ADME analysis
title_short Computational and experimental insight into antituberculosis agent, (E)-benzyl-2-(4-hydroxy-2-methoxybenzylidene) hydrazinecarbodithioate: ADME analysis
title_sort computational and experimental insight into antituberculosis agent, (e)-benzyl-2-(4-hydroxy-2-methoxybenzylidene) hydrazinecarbodithioate: adme analysis
topic Research Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8546424/
https://www.ncbi.nlm.nih.gov/pubmed/34729438
http://dx.doi.org/10.1016/j.heliyon.2021.e08209
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