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Quantitative structure-activity relationship (QSAR) study of newly synthesized carbonyl thiourea derivatives on Acanthamoeba sp.

In this study, the effort was to predict and elucidate the molecular structure of newly-synthesized carbonyl thiourea derivatives with their anti-amoebic activities. Therefore, inhibition concentration of 50% the cells population (IC50) was determined for 44 carbonyl thiourea derivatives on a pathog...

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Main Author: Ibrahim, Maizatul Akma
Format: Conference or Workshop Item
Language:English
English
Published: 2021
Subjects:
Q Science (General)
QA276 Mathematical Statistics
QA300 Analysis
QA76 Computer software
QD Chemistry
QR Microbiology
Online Access:http://irep.iium.edu.my/92841/1/iCAST%20abstract.pdf
http://irep.iium.edu.my/92841/7/E-certificate%20Dr%20Maizatul%20Akma%20Ibrahim.pdf
http://irep.iium.edu.my/92841/
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spelling my.iium.irep.928412021-10-07T08:18:27Z http://irep.iium.edu.my/92841/ Quantitative structure-activity relationship (QSAR) study of newly synthesized carbonyl thiourea derivatives on Acanthamoeba sp. Ibrahim, Maizatul Akma Q Science (General) QA276 Mathematical Statistics QA300 Analysis QA76 Computer software QD Chemistry QR Microbiology In this study, the effort was to predict and elucidate the molecular structure of newly-synthesized carbonyl thiourea derivatives with their anti-amoebic activities. Therefore, inhibition concentration of 50% the cells population (IC50) was determined for 44 carbonyl thiourea derivatives on a pathogenic Acanthamoeba sp. (Hospital Kuala Lumpur isolate). Then, quantitative structure-activity relationship (QSAR) analysis was conducted using three QSAR models, namely stepwise-MLR, GA-MLR and GA-PLS. Results showed that these thiourea derivatives are positively active against the Acanthamoeba sp. HKL isolate with IC50 values ranging from 2.56 to 7.81 μg.mL-1. From the evaluation of all QSAR models built in this study GA-PLS technique is found to be the best model due to its best predictive ability. The final equation of GA-PLS model gave good statistical output with r2 = 0.827, and r2cv = 0.682 RMSEC=0.047, RMSECV=0.064, r2test =0.790 and RMSEP=0.051. Y-randomization confirmed that the model did not occur from chances of correlation with r2 = 0.015-0.372. Small residual with values less than 0.25 from prediction in the test set explains robustness of the model. The wealth of information in this study will provide an insight to designing a new thiourea compound with anti-amoebic activity. 2021-08-26 Conference or Workshop Item NonPeerReviewed application/pdf en http://irep.iium.edu.my/92841/1/iCAST%20abstract.pdf application/pdf en http://irep.iium.edu.my/92841/7/E-certificate%20Dr%20Maizatul%20Akma%20Ibrahim.pdf Ibrahim, Maizatul Akma (2021) Quantitative structure-activity relationship (QSAR) study of newly synthesized carbonyl thiourea derivatives on Acanthamoeba sp. In: 7TH INTERNATIONAL CONFERENCE ON ADVANCEMENT IN SCIENCE & TECHNOLOGY (iCAST 2021), Virtual Platform. (Unpublished)
institution Universiti Islam Antarabangsa Malaysia
building IIUM Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider International Islamic University Malaysia
content_source IIUM Repository (IREP)
url_provider http://irep.iium.edu.my/
language English
English
topic Q Science (General)
QA276 Mathematical Statistics
QA300 Analysis
QA76 Computer software
QD Chemistry
QR Microbiology
spellingShingle Q Science (General)
QA276 Mathematical Statistics
QA300 Analysis
QA76 Computer software
QD Chemistry
QR Microbiology
Ibrahim, Maizatul Akma
Quantitative structure-activity relationship (QSAR) study of newly synthesized carbonyl thiourea derivatives on Acanthamoeba sp.
description In this study, the effort was to predict and elucidate the molecular structure of newly-synthesized carbonyl thiourea derivatives with their anti-amoebic activities. Therefore, inhibition concentration of 50% the cells population (IC50) was determined for 44 carbonyl thiourea derivatives on a pathogenic Acanthamoeba sp. (Hospital Kuala Lumpur isolate). Then, quantitative structure-activity relationship (QSAR) analysis was conducted using three QSAR models, namely stepwise-MLR, GA-MLR and GA-PLS. Results showed that these thiourea derivatives are positively active against the Acanthamoeba sp. HKL isolate with IC50 values ranging from 2.56 to 7.81 μg.mL-1. From the evaluation of all QSAR models built in this study GA-PLS technique is found to be the best model due to its best predictive ability. The final equation of GA-PLS model gave good statistical output with r2 = 0.827, and r2cv = 0.682 RMSEC=0.047, RMSECV=0.064, r2test =0.790 and RMSEP=0.051. Y-randomization confirmed that the model did not occur from chances of correlation with r2 = 0.015-0.372. Small residual with values less than 0.25 from prediction in the test set explains robustness of the model. The wealth of information in this study will provide an insight to designing a new thiourea compound with anti-amoebic activity.
format Conference or Workshop Item
author Ibrahim, Maizatul Akma
author_facet Ibrahim, Maizatul Akma
author_sort Ibrahim, Maizatul Akma
title Quantitative structure-activity relationship (QSAR) study of newly synthesized carbonyl thiourea derivatives on Acanthamoeba sp.
title_short Quantitative structure-activity relationship (QSAR) study of newly synthesized carbonyl thiourea derivatives on Acanthamoeba sp.
title_full Quantitative structure-activity relationship (QSAR) study of newly synthesized carbonyl thiourea derivatives on Acanthamoeba sp.
title_fullStr Quantitative structure-activity relationship (QSAR) study of newly synthesized carbonyl thiourea derivatives on Acanthamoeba sp.
title_full_unstemmed Quantitative structure-activity relationship (QSAR) study of newly synthesized carbonyl thiourea derivatives on Acanthamoeba sp.
title_sort quantitative structure-activity relationship (qsar) study of newly synthesized carbonyl thiourea derivatives on acanthamoeba sp.
publishDate 2021
url http://irep.iium.edu.my/92841/1/iCAST%20abstract.pdf
http://irep.iium.edu.my/92841/7/E-certificate%20Dr%20Maizatul%20Akma%20Ibrahim.pdf
http://irep.iium.edu.my/92841/
_version_ 1713199565403848704
score 13.211869

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