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Nowadays, the physiopathological and molecular mechanisms of multiple diseases have been identified, thus helping scientists to provide a clear answer, especially to those ambiguities related to chronic illnesses. This has been accomplished in part through the contribution of a key discipline known as bioinformatics. In this study, the bioinformatics approach was applied on four compounds identified in Centaurea tougourensis, using two axes of research: an in silico study to predict the molecular characteristics, medicinal chemistry attributes as well as the possible cardiotoxicity and adverse liability profile of these compounds. In this context, four compounds were selected and named, respectively, 2,5-monoformal-l-rhamnitol (compound 1), cholest-7-en-3.beta.,5.alpha.-diol-6.alpha.-benzoate (compound 2), 7,8-epoxylanostan-11-ol, 3-acetoxy- (compound 3), and 1H-pyrrole-2,5-dione, 3-ethyl-4-methyl- (compound 4). The second part looked into molecular docking, which objective was to evaluate the possible binding affinity between these compounds and the serotonin 5-hydroxytryptamine 2A (5-HT2A) receptor. Results indicated that compounds 1 and 4 were respecting Pfizer and giant Glaxo-SmithKline rules, while compounds 2 and 3 exhibited an optimal medicinal chemistry evolution 18 score. The structural and molecular features of almost all tested compounds could be considered optimal, indicating that these phyto-compounds may possess drug-likeness capacity. However, only compounds 1 and 4 could be considered non-cardiotoxic, but with a level of confidence more pronounced for compound 1 (80%). In addition, these four biocompounds could preferentially interact with G protein-coupled receptor, ion channel, transporters, and nuclear receptors. However, the heat map was less pronounced for compound 2. Data also indicated that these four compounds could possibly interact with serotonin 5-HT2A receptor, but in an antagonistic way. This research proved once again that plants could be crucial precursors of pharmaceutical substances, which could be helpful to enrich the international pharmacopoeia.

As carbon-based nanomaterials have such remarkable physical, chemical, and electrical capabilities, they have become a major focus of materials science study. A thorough examination of several carbon nanomaterial varieties, such as carbon nanotubes, graphene, fullerenes, and carbon nanodiamonds, is given in this review work. These materials all have distinctive qualities that qualify them for particular uses. This work starts by examining the synthesis processes of these nanomaterials, outlining the ways by which they are made and the variables affecting their ultimate characteristics. The specific features of each kind of carbon nanomaterial will then be briefly discussed in this study, along with their size, structure, and special physical and chemical properties. These materials have a wide range of possible uses in several fields. They are employed in the electronics industry to fabricate sensors, high-speed transistors, and other devices. Their high surface area and electrical conductivity make them useful in energy storage devices like supercapacitors and batteries. They are applied to environmental remediation and water purification in environmental science. They are employed in biomedicine for biosensing, bioimaging, and medication delivery. Notwithstanding the encouraging uses, the large-scale synthesis and functionalization of carbon nanomaterials present several difficulties. This review discusses the importance of carbon nanomaterials by studying their multifaceted properties and potential applications in industries. The novelty of this work lies in its detailed examination of the degradation and toxicity of these materials, which is essential for their safe integration into various technological and biomedical applications. By thoroughly analysing recent experimental results, this review aims to bridge the gap between fundamental research and practical applications.

Pantothenate synthetase protein plays a pivotal role in the biosynthesis of coenzyme A (CoA), which is a crucial molecule involved in a number of cellular processes including the metabolism of fatty acid, energy production, and the synthesis of various biomolecules, which is necessary for the survival of Mycobacterium tuberculosis (Mtb). Therefore, inhibiting this protein could disrupt CoA synthesis, leading to the impairment of vital metabolic processes within the bacterium, ultimately inhibiting its growth and survival. This study employed molecular docking, structure-based virtual screening, and molecular dynamics (MD) simulation to identify promising phytochemical compounds targeting pantothenate synthetase for tuberculosis (TB) treatment. Among 239 compounds, the top three (rutin, sesamin, and catechin gallate) were selected, with binding energy values ranging from-11 to-10.3 kcal/mol, and the selected complexes showed RMSD (<3 Å) for 100 ns MD simulation time. Furthermore, molecular mechanics generalized Born surface area (MM/GBSA) binding free energy calculations affirmed the stability of these three selected phytochemicals with binding energy ranges from-82.24 ± 9.35 to-66.83 ± 4.5 kcal/mol. Hence, these identified natural plant-derived compounds as potential inhibitors of pantothenate synthetase could be used to inhibit TB infection in humans. [ABSTRACT FROM AUTHOR]