Cytotoxicity study of newly-synthesized carbonyl thiourea derivatives on pathogenic Acanthamoeba and its quantitative structure-activity relationship (QSAR) analysis

Previous studies proved that certain thiourea derivatives have various biological properties. Therefore, 44 newly-synthesized carbonyl thiourea derivatives which had been successfully synthesized were investigated for their cytotoxicity effects on a pathogenic Acanthamoeba sp. (Hospital Kuala Lumpur...

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Main Authors:	Ibrahim, Maizatul Akma, Mat Amin, Nakisah, M. Yusof, M. Sukeri, Hasan, M. Noor
Format:	Conference or Workshop Item
Language:	English English
Published:	2016
Subjects:	Q Science (General) QA Mathematics QA276 Mathematical Statistics RM Therapeutics. Pharmacology
Online Access:	http://irep.iium.edu.my/71449/ http://irep.iium.edu.my/71449/ http://irep.iium.edu.my/71449/1/Extended%20abstract%20ICIP%202016_Dr%20Maizatul_PDF.pdf http://irep.iium.edu.my/71449/2/71449_Cytotoxicity%20study%20of%20newly-synthesized-%20tentative.pdf

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spelling	iium-714492019-04-05T08:44:25Z http://irep.iium.edu.my/71449/ Cytotoxicity study of newly-synthesized carbonyl thiourea derivatives on pathogenic Acanthamoeba and its quantitative structure-activity relationship (QSAR) analysis Ibrahim, Maizatul Akma Mat Amin, Nakisah M. Yusof, M. Sukeri Hasan, M. Noor Q Science (General) QA Mathematics QA276 Mathematical Statistics RM Therapeutics. Pharmacology Previous studies proved that certain thiourea derivatives have various biological properties. Therefore, 44 newly-synthesized carbonyl thiourea derivatives which had been successfully synthesized were investigated for their cytotoxicity effects on a pathogenic Acanthamoeba sp. (Hospital Kuala Lumpur isolate), and later proceeded with quantitative structure-activity relationship (QSAR) analysis. Inhibition concentration of 50% the cells population (IC50) after the treatment with the compounds was examined as verification for their cytotoxicity. Two representative compounds from the series were used to evaluate the cells’ membrane integrity after the treatment by acridine orange/propidium iodide (AO/PI) staining. From the IC50 values data obtained, the QSAR analysis of stepwise-multiple linear regression was conducted to generate a model which can correlate the thiourea analogs’ molecular structures with their anti-amoebic activity. Results showed that these thiourea derivatives are positively active against the Acanthamoeba isolate (IC50 = 2.559-7.807 μg/mL). Under the fluorescence microscope, the cells from the AO/PI staining were observed to have lost their membrane integrity. On the other hand, the QSAR analysis for the 44 compounds with the IC50 values were used as the dataset (training; n=30; test; n=14). The pool of descriptors generated by DRAGON software was reduced to a set of relevant numbers by performing pairwise correlation ( > 0.90) and zero or constant variance for greater that 90% of the dataset, giving 202 descriptors. The forward mode of stepwise was later employed to choose the best set of descriptors for the model. After the examination of the correlation matrix and outliers, the final equation model constructed gave a statistically good result with r2 = 0.888, and r2cv = 0.783. The model was validated by prediction on the test set (r2test = 0.789), and y-randomization test. The model gave six variables which were represented by edge adjency indices, Burden Eigenvalue, topological charge indices, and atom-centred fragments. The final model The QSAR model developed in this study might facilitate the search for new compounds with anti-amoebic activity. 2016-08-15 Conference or Workshop Item NonPeerReviewed application/pdf en http://irep.iium.edu.my/71449/1/Extended%20abstract%20ICIP%202016_Dr%20Maizatul_PDF.pdf application/pdf en http://irep.iium.edu.my/71449/2/71449_Cytotoxicity%20study%20of%20newly-synthesized-%20tentative.pdf Ibrahim, Maizatul Akma and Mat Amin, Nakisah and M. Yusof, M. Sukeri and Hasan, M. Noor (2016) Cytotoxicity study of newly-synthesized carbonyl thiourea derivatives on pathogenic Acanthamoeba and its quantitative structure-activity relationship (QSAR) analysis. In: 2nd International Conference on Industrial Pharmacy (ICIP 2016), 15th-16th Aug. 2016, Kuantan, Pahang. (Unpublished) http://www.iium.edu.my/icip2016/downloads/programmebook.pdf?fbclid=IwAR0bB8qvGohvKxmkoZBgnT-4_vkO1rouB1y2ImygGMrKlfCqFmjysYEwz1w
repository_type	Digital Repository
institution_category	Local University
institution	International Islamic University Malaysia
building	IIUM Repository
collection	Online Access
language	English English
topic	Q Science (General) QA Mathematics QA276 Mathematical Statistics RM Therapeutics. Pharmacology
spellingShingle	Q Science (General) QA Mathematics QA276 Mathematical Statistics RM Therapeutics. Pharmacology Ibrahim, Maizatul Akma Mat Amin, Nakisah M. Yusof, M. Sukeri Hasan, M. Noor Cytotoxicity study of newly-synthesized carbonyl thiourea derivatives on pathogenic Acanthamoeba and its quantitative structure-activity relationship (QSAR) analysis
description	Previous studies proved that certain thiourea derivatives have various biological properties. Therefore, 44 newly-synthesized carbonyl thiourea derivatives which had been successfully synthesized were investigated for their cytotoxicity effects on a pathogenic Acanthamoeba sp. (Hospital Kuala Lumpur isolate), and later proceeded with quantitative structure-activity relationship (QSAR) analysis. Inhibition concentration of 50% the cells population (IC50) after the treatment with the compounds was examined as verification for their cytotoxicity. Two representative compounds from the series were used to evaluate the cells’ membrane integrity after the treatment by acridine orange/propidium iodide (AO/PI) staining. From the IC50 values data obtained, the QSAR analysis of stepwise-multiple linear regression was conducted to generate a model which can correlate the thiourea analogs’ molecular structures with their anti-amoebic activity. Results showed that these thiourea derivatives are positively active against the Acanthamoeba isolate (IC50 = 2.559-7.807 μg/mL). Under the fluorescence microscope, the cells from the AO/PI staining were observed to have lost their membrane integrity. On the other hand, the QSAR analysis for the 44 compounds with the IC50 values were used as the dataset (training; n=30; test; n=14). The pool of descriptors generated by DRAGON software was reduced to a set of relevant numbers by performing pairwise correlation ( > 0.90) and zero or constant variance for greater that 90% of the dataset, giving 202 descriptors. The forward mode of stepwise was later employed to choose the best set of descriptors for the model. After the examination of the correlation matrix and outliers, the final equation model constructed gave a statistically good result with r2 = 0.888, and r2cv = 0.783. The model was validated by prediction on the test set (r2test = 0.789), and y-randomization test. The model gave six variables which were represented by edge adjency indices, Burden Eigenvalue, topological charge indices, and atom-centred fragments. The final model The QSAR model developed in this study might facilitate the search for new compounds with anti-amoebic activity.
format	Conference or Workshop Item
author	Ibrahim, Maizatul Akma Mat Amin, Nakisah M. Yusof, M. Sukeri Hasan, M. Noor
author_facet	Ibrahim, Maizatul Akma Mat Amin, Nakisah M. Yusof, M. Sukeri Hasan, M. Noor
author_sort	Ibrahim, Maizatul Akma
title	Cytotoxicity study of newly-synthesized carbonyl thiourea derivatives on pathogenic Acanthamoeba and its quantitative structure-activity relationship (QSAR) analysis
title_short	Cytotoxicity study of newly-synthesized carbonyl thiourea derivatives on pathogenic Acanthamoeba and its quantitative structure-activity relationship (QSAR) analysis
title_full	Cytotoxicity study of newly-synthesized carbonyl thiourea derivatives on pathogenic Acanthamoeba and its quantitative structure-activity relationship (QSAR) analysis
title_fullStr	Cytotoxicity study of newly-synthesized carbonyl thiourea derivatives on pathogenic Acanthamoeba and its quantitative structure-activity relationship (QSAR) analysis
title_full_unstemmed	Cytotoxicity study of newly-synthesized carbonyl thiourea derivatives on pathogenic Acanthamoeba and its quantitative structure-activity relationship (QSAR) analysis
title_sort	cytotoxicity study of newly-synthesized carbonyl thiourea derivatives on pathogenic acanthamoeba and its quantitative structure-activity relationship (qsar) analysis
publishDate	2016
url	http://irep.iium.edu.my/71449/ http://irep.iium.edu.my/71449/ http://irep.iium.edu.my/71449/1/Extended%20abstract%20ICIP%202016_Dr%20Maizatul_PDF.pdf http://irep.iium.edu.my/71449/2/71449_Cytotoxicity%20study%20of%20newly-synthesized-%20tentative.pdf
first_indexed	2023-09-18T21:41:19Z
last_indexed	2023-09-18T21:41:19Z
_version_	1777413158926811136

Cytotoxicity study of newly-synthesized carbonyl thiourea derivatives on pathogenic Acanthamoeba and its quantitative structure-activity relationship (QSAR) analysis

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