Cargando…
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...
Autores principales: | , , , , , , |
---|---|
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 |
_version_ | 1784590193848745984 |
---|---|
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. |
format | Online Article Text |
id | pubmed-8546424 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2021 |
publisher | Elsevier |
record_format | MEDLINE/PubMed |
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 |
work_keys_str_mv | AT paltarunkumar computationalandexperimentalinsightintoantituberculosisagentebenzyl24hydroxy2methoxybenzylidenehydrazinecarbodithioateadmeanalysis AT mumitmohammadabdul computationalandexperimentalinsightintoantituberculosisagentebenzyl24hydroxy2methoxybenzylidenehydrazinecarbodithioateadmeanalysis AT hossenjewel computationalandexperimentalinsightintoantituberculosisagentebenzyl24hydroxy2methoxybenzylidenehydrazinecarbodithioateadmeanalysis AT paulsubrata computationalandexperimentalinsightintoantituberculosisagentebenzyl24hydroxy2methoxybenzylidenehydrazinecarbodithioateadmeanalysis AT alammdashraful computationalandexperimentalinsightintoantituberculosisagentebenzyl24hydroxy2methoxybenzylidenehydrazinecarbodithioateadmeanalysis AT islammdalaminalazadul computationalandexperimentalinsightintoantituberculosisagentebenzyl24hydroxy2methoxybenzylidenehydrazinecarbodithioateadmeanalysis AT sheikhmdchanmiya computationalandexperimentalinsightintoantituberculosisagentebenzyl24hydroxy2methoxybenzylidenehydrazinecarbodithioateadmeanalysis |