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1.
J Fluoresc ; 2024 Mar 01.
Artigo em Inglês | MEDLINE | ID: mdl-38427223

RESUMO

The photovoltaic properties of five different mono-azo function and meso-tetraphenyl porphyrin dyes have been investigated by computational DFT/TDDFT calculations and measurement of the J-V properties of their cells. The photovoltaic efficiency of the cells based on these dyes were determined by both experimental and theoretical methods. The efficiency-to-cost ratios of the azo-dye cells showed that they could be cheaper substitutes to porphyrin-based cells. Eriochrome blue black (EBB) and eriochrome black T (EBT) cells were shown to possess the best photovoltaic properties by the two methods employed (theory and experiment). The presence of two naphthol moieties at both ends of their -N = N- group has been adduced as possible reason for their relatively outstanding performance. The extremely low efficiency-to-cost ratio obtained for cell-POR suggests that the use of porphyrin as sensitizer may not be as economically viable as some azo dyes. MTO, EBB and EBT were found to be the most cost-effective among the investigated dyes. The porphyrin's low performance may have been amplified by the absence of an effective anchor group in its molecular structure.

2.
J Biomol Struct Dyn ; 41(19): 9787-9796, 2023 11.
Artigo em Inglês | MEDLINE | ID: mdl-36411736

RESUMO

Malaria control efforts have been hampered due to the emergence of resistant malaria parasite strains and the coinciding events of Covid-19. The quest for more effective and safe treatment alternatives is driving a slew of new studies that must be accelerated if malaria can be overcome. Due to its reported antimalarial activity, we studied the effects of extract and fractions of Phyllanthus nivosus leaf on Plasmodium lactate dehydrogenase (pLDH) activity using an in vitro assay. This was followed by an anti-plasmodial study using Plasmodium berghei-infected mice and an in silico identification of the plant's phytochemicals with possible pLDH-inhibitory activity. The activity of pLDH was significantly reduced in the presence of ethanol extract and various solvent fractions of Phyllanthus nivosus leaf, with the ethyl acetate fraction having the best inhibitory activity, which was comparable to that of the standard drug (chloroquine). The ethyl acetate fraction at 100 and 200 mg/Kg also suppressed the parasitaemia of Plasmodium berghei-infected mice by 76 and 80% respectively. Among the 53 compounds docked against pLDH, (-)-alpha-Cadinol, (+)-alpha-phellandrene, and spathulenol, all terpenes from the ethyl acetate fraction of P. nivosus leaf extract, demonstrated docking scores comparable to that of chloroquine. The three chemicals, like chloroquine, displayed important molecular interactions with the amino acid residues of the enzyme's NADH-binding site. According to the in silico ADMET study, the three terpenes have suitable drug-like abilities, pharmacokinetic features, and safety profiles. Hence, they could be considered for further development as antimalarial drugs.Communicated by Ramaswamy H. Sarma.


Assuntos
Antimaláricos , Malária , Camundongos , Animais , L-Lactato Desidrogenase , Extratos Vegetais/farmacologia , Extratos Vegetais/química , Malária/tratamento farmacológico , Malária/parasitologia , Antimaláricos/química , Cloroquina/farmacologia , Plasmodium berghei , Plasmodium falciparum
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