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Synthesis In Silico and ADMET Profile of Triazinethione Derivatives for Their Potential as Anti-Inflammatory Agents

A series of triazinethiones was successfully synthesized through cycloaddition reaction between guanidine hydrochloride with isothiocyanate intermediates and further analyzed through in silico analysis employing molecular docking simulations and ADMET prediction to investigate their potential anti-i...

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Main Authors: Ainaa Nadiah, Abd Halim, Nur Aina Syahira, Zikri, Zainab, Ngaini, Nor Hisam, Zamakshshari, Wei, Y. K., D. Noissy, Diosing
Format: Article
Language:English
Published: Springer Nature 2023
Subjects:
QD Chemistry
Online Access:http://ir.unimas.my/id/eprint/44040/1/Synthesis.pdf
http://ir.unimas.my/id/eprint/44040/
https://link.springer.com/article/10.1134/S1070363223110208
https://doi.org/10.1134/S1070363223110208
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spelling my.unimas.ir.440402024-01-10T02:38:54Z http://ir.unimas.my/id/eprint/44040/ Synthesis In Silico and ADMET Profile of Triazinethione Derivatives for Their Potential as Anti-Inflammatory Agents Ainaa Nadiah, Abd Halim Nur Aina Syahira, Zikri Zainab, Ngaini Nor Hisam, Zamakshshari Wei, Y. K. D. Noissy, Diosing QD Chemistry A series of triazinethiones was successfully synthesized through cycloaddition reaction between guanidine hydrochloride with isothiocyanate intermediates and further analyzed through in silico analysis employing molecular docking simulations and ADMET prediction to investigate their potential anti-inflammatory activity. The ADMET profile of the synthesized triazinethione derivatives were found to possess favorable drug-like properties with good solubility (0.58–1.89 mg/mL) and oral bioavailability (0.55). The molecular docking analysis showed that among the synthesized triazinethione, 6-amino-4-(4-nitrophenyl)-1,3,5-triazine-2(1H)-thione exhibited a higher binding affinity with anti-inflammatory related enzymes, COX-2 (–7.8 kcal/mol) and iNOS (–6.1 kcal/mol) in comparison to standard drugs of salicylic acid (–6.2 kcal/mol) and Imidazopyridines (–5.9 kcal/mol), respectively owing to the hydrogen bond and hydrophobic interaction. The findings imply that triazinethione derivatives could make excellent possibilities for the development of new anti-inflammatory drugs Springer Nature 2023 Article PeerReviewed text en http://ir.unimas.my/id/eprint/44040/1/Synthesis.pdf Ainaa Nadiah, Abd Halim and Nur Aina Syahira, Zikri and Zainab, Ngaini and Nor Hisam, Zamakshshari and Wei, Y. K. and D. Noissy, Diosing (2023) Synthesis In Silico and ADMET Profile of Triazinethione Derivatives for Their Potential as Anti-Inflammatory Agents. Russian Journal of General Chemistry, 93. pp. 2889-2899. ISSN 1608-3350 https://link.springer.com/article/10.1134/S1070363223110208 https://doi.org/10.1134/S1070363223110208
institution Universiti Malaysia Sarawak
building Centre for Academic Information Services (CAIS)
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Malaysia Sarawak
content_source UNIMAS Institutional Repository
url_provider http://ir.unimas.my/
language English
topic QD Chemistry
spellingShingle QD Chemistry
Ainaa Nadiah, Abd Halim
Nur Aina Syahira, Zikri
Zainab, Ngaini
Nor Hisam, Zamakshshari
Wei, Y. K.
D. Noissy, Diosing
Synthesis In Silico and ADMET Profile of Triazinethione Derivatives for Their Potential as Anti-Inflammatory Agents
description A series of triazinethiones was successfully synthesized through cycloaddition reaction between guanidine hydrochloride with isothiocyanate intermediates and further analyzed through in silico analysis employing molecular docking simulations and ADMET prediction to investigate their potential anti-inflammatory activity. The ADMET profile of the synthesized triazinethione derivatives were found to possess favorable drug-like properties with good solubility (0.58–1.89 mg/mL) and oral bioavailability (0.55). The molecular docking analysis showed that among the synthesized triazinethione, 6-amino-4-(4-nitrophenyl)-1,3,5-triazine-2(1H)-thione exhibited a higher binding affinity with anti-inflammatory related enzymes, COX-2 (–7.8 kcal/mol) and iNOS (–6.1 kcal/mol) in comparison to standard drugs of salicylic acid (–6.2 kcal/mol) and Imidazopyridines (–5.9 kcal/mol), respectively owing to the hydrogen bond and hydrophobic interaction. The findings imply that triazinethione derivatives could make excellent possibilities for the development of new anti-inflammatory drugs
format Article
author Ainaa Nadiah, Abd Halim
Nur Aina Syahira, Zikri
Zainab, Ngaini
Nor Hisam, Zamakshshari
Wei, Y. K.
D. Noissy, Diosing
author_facet Ainaa Nadiah, Abd Halim
Nur Aina Syahira, Zikri
Zainab, Ngaini
Nor Hisam, Zamakshshari
Wei, Y. K.
D. Noissy, Diosing
author_sort Ainaa Nadiah, Abd Halim
title Synthesis In Silico and ADMET Profile of Triazinethione Derivatives for Their Potential as Anti-Inflammatory Agents
title_short Synthesis In Silico and ADMET Profile of Triazinethione Derivatives for Their Potential as Anti-Inflammatory Agents
title_full Synthesis In Silico and ADMET Profile of Triazinethione Derivatives for Their Potential as Anti-Inflammatory Agents
title_fullStr Synthesis In Silico and ADMET Profile of Triazinethione Derivatives for Their Potential as Anti-Inflammatory Agents
title_full_unstemmed Synthesis In Silico and ADMET Profile of Triazinethione Derivatives for Their Potential as Anti-Inflammatory Agents
title_sort synthesis in silico and admet profile of triazinethione derivatives for their potential as anti-inflammatory agents
publisher Springer Nature
publishDate 2023
url http://ir.unimas.my/id/eprint/44040/1/Synthesis.pdf
http://ir.unimas.my/id/eprint/44040/
https://link.springer.com/article/10.1134/S1070363223110208
https://doi.org/10.1134/S1070363223110208
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score 13.244404

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