Quantitative Structure-Activity Relationship (QSAR) Study of a Series of Chalcone Derivatives Inhibiting Plasmodium Falciparum 3D7
Georges Stéphane Dembélé,
Mamadou Guy-Richard Koné,
Bafétigué Ouattara,
Fandia Konate,
Doh Soro,
Nahossé Ziao
Issue:
Volume 11, Issue 1, March 2022
Pages:
1-13
Received:
21 December 2021
Accepted:
7 January 2022
Published:
12 January 2022
Abstract: This Quantitative Structure-Activity Relationship (QSAR) study was conducted using a series of twenty (20) chalcone derivatives with inhibitory activities against Plasmodium falciparum 3D7. The molecules were optimized at the B3LYP/LanL2DZ computational level, to obtain the molecular descriptors. This work was performed using the Linear Multiple Regression (LMR) method, the NonLinear Regression (NLMR) and the Artificial Neural Network (ANN) method. These tools allowed us to obtain three (3) quantitative models from the quantum descriptors that are, the overall softness (S), the bond lengths l(c=o) and l(c=c), and the polarizability (α). These models have good statistical performance. Among them, the ANN has a significantly better predictive ability R2 =0.997; RMCE = 0.035; F= 3571.499. The external validation tests verify all the criteria of Tropsha et al. and Roy et al. Also, the applicability domain of this model determined from the levers shows that a prediction of the pIC50 of new chalcone derivatives is acceptable when its lever value is lower than 1.07. For the ANN method, the Ch19 molecule is certainly outside the applicability domain, but it is not an influential point for the model, because this derivative belongs to the validation set, and therefore was not used in the model development. The behavior of this molecule could be explained by its structural diversity.
Abstract: This Quantitative Structure-Activity Relationship (QSAR) study was conducted using a series of twenty (20) chalcone derivatives with inhibitory activities against Plasmodium falciparum 3D7. The molecules were optimized at the B3LYP/LanL2DZ computational level, to obtain the molecular descriptors. This work was performed using the Linear Multiple Re...
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Environmental and Human Health Risk Assessment of Potential Toxic Elements in Sediments from Ebrié Lagoon, Côte d’Ivoire
Ayénan Marc-Olivier Togbé,
Kakou Charles Kinimo,
Adama Dit Pierre Koffi N’Goran,
Ahbeauriet Ahmed Ouattara,
Koffi Marcellin Yao,
Kouamé Victor Kouamé,
Boua Célestin Atse,
Abiba Sanogo Tidou
Issue:
Volume 11, Issue 1, March 2022
Pages:
14-24
Received:
21 February 2022
Accepted:
21 March 2022
Published:
29 March 2022
Abstract: Ebrie lagoon is one of the largest in the West Africa lagoon system and contributes to the social and economic well-being of the habitants. Whereas, the sectors IV and V of Ebrié lagoon are increasingly threatened by potential toxic elements (PTEs) pollution due to urban growth, and industrial and agricultural activities, but few studies have focused on the contamination of sediments by PTEs and the human health risks. In the present study, surface sediments from sectors IV and V of Ebrié lagoon were sampled for the geochemical, human risk and ecological risks assessment of four potential toxic elements (PTEs) (As, Cd, Hg and Pb). Results indicate that particle of grain size of > 63 µm (sand) were the most abundant in the surface sediments with relative high TOC content. However, particle size did not affect metals distribution in sediments. PTE mean concentrations did not exceed the UCC values. The geoaccumulation index and enrichiment factor values indicate that no Cd and Pb contamination has occured on the whole, but sediments have been polluted by As and Hg and suggest that Cd and Pb were influenced by from natural weathering processes, whereas As and Hg derived from anthropogenic inputs. The concentrations of Hg higher than PEC, which suggest that it may pose adverse effects to organisms. The results of this study indicated that As, Hg and Pb increase health risks via sediment ingestion for both chidren and adults. With regard to concentrations and level of risk, Hg is the most toxic metal that requires special attention including monitoring of pollution level, wastewater treatment for better environmental management in sectors IV and V of Ebrié lagoon.
Abstract: Ebrie lagoon is one of the largest in the West Africa lagoon system and contributes to the social and economic well-being of the habitants. Whereas, the sectors IV and V of Ebrié lagoon are increasingly threatened by potential toxic elements (PTEs) pollution due to urban growth, and industrial and agricultural activities, but few studies have focus...
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