17 research outputs found

    The Effect of Geometrical Isomerism of 3,5-Dicaffeoylquinic Acid on Its Binding Affinity to HIV-Integrase Enzyme: A Molecular Docking Study

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    A potent plant-derived HIV-1 inhibitor, 3,5-dicaffeoylquinic acid (diCQA), has been shown to undergo isomerisation upon UV exposure where the naturally occurring 3trans,5trans-diCQA isomer gives rise to the 3cis,5trans-diCQA, 3trans,5cis-diCQA, and 3cis,5cis-diCQA isomers. In this study, inhibition of HIV-1 INT by UV-induced isomers was investigated using molecular docking methods. Here, density functional theory (DFT) models were used for geometry optimization of the 3,5-diCQA isomers. The YASARA and Autodock VINA software packages were then used to determine the binding interactions between the HIV-1 INT catalytic domain and the 3,5-diCQA isomers and the Discovery Studio suite was used to visualise the interactions between the isomers and the protein. The geometrical isomers of 3,5-diCQA were all found to bind to the catalytic core domain of the INT enzyme. Moreover, the cis geometrical isomers were found to interact with the metal cofactor of HIV-1INT, a phenomenon which has been linked to antiviral potency. Furthermore, the 3trans,5cis-diCQA isomer was also found to interact with both LYS156 and LYS159 which are important residues for viral DNA integration. The differences in binding modes of these naturally coexisting isomers may allow wider synergistic activity which may be beneficial in comparison to the activities of each individual isomer

    Brazilian cave heritage under siege

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    info:eu-repo/semantics/publishe

    Xenopus laevis as UberXL for nematodes

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    The effect of invasive species on local parasite dynamics is often overlooked. The African Clawed Frog Xenopuslaevis (Daudin, 1802) (Anura: Pipidae) is a global invader, with established populations on four continents and is a domestic exotic in southern Africa. Despite a century of parasitological surveys, the current study reports seven previously unrecorded nematode species parasitising X. laevis across South Africa. These are adult Capillaria sp. and Falcaustra sp. from the intestine, third stage larvae of Contracaecum sp. encysted in the body cavity, third stage larvae of Paraquimperia sp. and Tanqua sp. from the intestine and two different species of second stage nematode larvae from the lungs and kidneys, respectively. Morphological descriptions,  photomicrographs and molecular data of the 18S and 28S rRNA and COI genes are provided to aid future investigations. We propose that these nematodes could well be using X. laevis as a definitive, paratenic and intermediate host, probably involving native fish, piscivorous birds, semi-aquatic reptiles and invertebrates in their life cycles. All recovered nematodes are recorded for the first time herein in association with X. laevis, except for the genus Contracaecum, members of which have previously been recorded from invasive X. laevis from California and Chile. The current study illustrates that X. laevis is an important parasite reservoir in its native range, with implications for its role in the invasive range. The fact that none of these nematodes could be identified to species level underscores the importance of providing morphological descriptions and molecular data when reporting on parasitological surveys, especially those of known invasive species. Keywords: African clawed frog, Capillaria, Contracaecum, Falcaustra, Paraquimperia; parasite reservoir, Tanqu
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