Theoretical design of novel antimalarial agents against P. falciparum strain, Dd2 through the QSAR modeling of synthesized 2′-substituted triclosan derivatives
In an attempt to design compounds with higher antimalarial activities, quantitative structure-activity relationship (QSAR) technique was utilized in the development of a molecular model for some synthesized 2′-substituted triclosan derivatives through a hybrid of the GA-MLR method. The model was fou...
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doaj-0451653b0bef4467a32f16be49d72fdf2020-11-25T02:46:39ZengElsevierHeliyon2405-84402020-09-0169e05032Theoretical design of novel antimalarial agents against P. falciparum strain, Dd2 through the QSAR modeling of synthesized 2′-substituted triclosan derivativesZakari Ya'u Ibrahim0Adamu Uzairu1Gideon Shallangwa2Stephen Abechi3Corresponding author.; Department of Chemistry, Faculty of Physical Sciences, Ahmadu Bello University, P.M.B 1045, Zaria, NigeriaDepartment of Chemistry, Faculty of Physical Sciences, Ahmadu Bello University, P.M.B 1045, Zaria, NigeriaDepartment of Chemistry, Faculty of Physical Sciences, Ahmadu Bello University, P.M.B 1045, Zaria, NigeriaDepartment of Chemistry, Faculty of Physical Sciences, Ahmadu Bello University, P.M.B 1045, Zaria, NigeriaIn an attempt to design compounds with higher antimalarial activities, quantitative structure-activity relationship (QSAR) technique was utilized in the development of a molecular model for some synthesized 2′-substituted triclosan derivatives through a hybrid of the GA-MLR method. The model was found to have excellent statistical parameters (R2 = 0.8919, R2Adj = 0.8728, LOF = 0.2563). The descriptors mean effect (MF) revealed BCUTw-1l, which increases with an increase in molecular weight, to be the most contributive to the antimalarial activity. Consequently, compound 3, with the highest activities (pEC50 = 6.9586) was deployed as the design template. The molecular weight of the template was increasing through substitutions of its atoms at several positions with heavier atoms/groups to increases the descriptor (BCUTw-1l) value. Twelves (12) theoretical derivatives of the template were designed where six of the designed derivatives have better activity than the design template. The most active designed compound, 3L was found to have the highest antimalarial activity (pEC50 = 7.930) than that of the design template.http://www.sciencedirect.com/science/article/pii/S2405844020318752Analytical chemistryTheoretical chemistryPharmaceutical chemistryQSARMolecular designAntimalarial |
collection |
DOAJ |
language |
English |
format |
Article |
sources |
DOAJ |
author |
Zakari Ya'u Ibrahim Adamu Uzairu Gideon Shallangwa Stephen Abechi |
spellingShingle |
Zakari Ya'u Ibrahim Adamu Uzairu Gideon Shallangwa Stephen Abechi Theoretical design of novel antimalarial agents against P. falciparum strain, Dd2 through the QSAR modeling of synthesized 2′-substituted triclosan derivatives Heliyon Analytical chemistry Theoretical chemistry Pharmaceutical chemistry QSAR Molecular design Antimalarial |
author_facet |
Zakari Ya'u Ibrahim Adamu Uzairu Gideon Shallangwa Stephen Abechi |
author_sort |
Zakari Ya'u Ibrahim |
title |
Theoretical design of novel antimalarial agents against P. falciparum strain, Dd2 through the QSAR modeling of synthesized 2′-substituted triclosan derivatives |
title_short |
Theoretical design of novel antimalarial agents against P. falciparum strain, Dd2 through the QSAR modeling of synthesized 2′-substituted triclosan derivatives |
title_full |
Theoretical design of novel antimalarial agents against P. falciparum strain, Dd2 through the QSAR modeling of synthesized 2′-substituted triclosan derivatives |
title_fullStr |
Theoretical design of novel antimalarial agents against P. falciparum strain, Dd2 through the QSAR modeling of synthesized 2′-substituted triclosan derivatives |
title_full_unstemmed |
Theoretical design of novel antimalarial agents against P. falciparum strain, Dd2 through the QSAR modeling of synthesized 2′-substituted triclosan derivatives |
title_sort |
theoretical design of novel antimalarial agents against p. falciparum strain, dd2 through the qsar modeling of synthesized 2′-substituted triclosan derivatives |
publisher |
Elsevier |
series |
Heliyon |
issn |
2405-8440 |
publishDate |
2020-09-01 |
description |
In an attempt to design compounds with higher antimalarial activities, quantitative structure-activity relationship (QSAR) technique was utilized in the development of a molecular model for some synthesized 2′-substituted triclosan derivatives through a hybrid of the GA-MLR method. The model was found to have excellent statistical parameters (R2 = 0.8919, R2Adj = 0.8728, LOF = 0.2563). The descriptors mean effect (MF) revealed BCUTw-1l, which increases with an increase in molecular weight, to be the most contributive to the antimalarial activity. Consequently, compound 3, with the highest activities (pEC50 = 6.9586) was deployed as the design template. The molecular weight of the template was increasing through substitutions of its atoms at several positions with heavier atoms/groups to increases the descriptor (BCUTw-1l) value. Twelves (12) theoretical derivatives of the template were designed where six of the designed derivatives have better activity than the design template. The most active designed compound, 3L was found to have the highest antimalarial activity (pEC50 = 7.930) than that of the design template. |
topic |
Analytical chemistry Theoretical chemistry Pharmaceutical chemistry QSAR Molecular design Antimalarial |
url |
http://www.sciencedirect.com/science/article/pii/S2405844020318752 |
work_keys_str_mv |
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