Background: Bioinformatics, a relatively new discipline, is now widely used to characterize ADMET profiling and the pharmacological characteristics of real bio-molecules found in vegetal, helping in developing new drugs. The actual work aimed to simulate ADMET profile, pharmacological capacities, and cytotoxicity capacities of bioactive molecules identified in Tamarix africana seed extract.

Methods: Anticholinesterase and free radical scavenging capacities with chemical composition and total phenol, total flavonoid, and hydrolyzable tannin of Tamarix africana extract seeds have been quantified. In addition, molecular docking methods were used against cholinesterase's enzymes. LC-MS analyses revealed that the presence of several compounds in T. africana extract were apigenin-7-O-glucoside, diosmin, neohespiridin, and rutin.

Results: Acetone extract from seeds exhibited a large amount of phenolics, flavonoids, and hydrolyzable tannins of 703 ± 3.88 GAE/mg, 266.03 ± 3.09 QE/mg, and 533.77 ± 2.00 TAE/mg, respectively. T. africana extract had a significant inhibitory effect against DPPH (IC50 = 4.50 ± 0.66 µg/mL), which is lower than standards. However, extract had a modest impact against ABTS+ (IC50 = 25.45 ± 1.74 µg/mL). Acetone extract of seeds showed higher IC50 of AChE (IC50 = 102 ± 0.41 µg/mL), while the galantamine showed lower IC50 BChE (IC50 = 4.99 ± 1.33 µg/mL). In silico study revealed that the biocompounds tested have notable cytotoxic effect.

Conclusions: Furthermore, these compounds may be pharmacologically useful. Molecular docking studies demon-strated that among the four tested plant-derived compounds, apigenin-7-O-glucoside, diosmin, neohesperidin, and rutin, apigenin-7-O-glucoside exhibited the highest binding affinity toward acetylcholinesterase (AChE), while diosmin showed the strongest interaction with butyrylcholinesterase (BChE). These findings underscore the therapeutic potential of selected plant bioactives as lead candidates in cholinesterase-targeted drug discovery. T. africana extract can be utilized as a possible source of substitute chemicals.

Phenolic compounds form the largest group of phytochemical compounds in plants. They comprise nearly 8.000 molecules divided into around ten chemical classes, and more than ten classes have already been shown to have pharmacological potential. In this context, this study tested the in-vitro bioactivity, antimicrobial aspect and vegetal compounds of Artemisia herba-alba using HPLC-DAD test. Data indicated that the hemostatic effect of the chloroform fraction was more pronounced and reached a reducing rate of clotting time of 70.91% for the highest tested dose. The photoprotective effect of this fraction was considered high when compared to petroleum ether. The initial phytoscreening revealed the presence of several classes of secondary metabolites. The quantification showed a high amount of flavonoids (88.05±1.94 ?g quercetin/mg fraction) in chloroform fraction, while petroleum ether fraction contained more tannins (39.55±1.46 ?g tannic acid /mg fraction). HPLC DAD screening revealed the presence of several flavonoids and phenolic acids compounds while the antimicrobial simulation showed a non-negligible effect of 3 tested compounds on several microbial strains. This work revealed the phytochemical aspect of certain extracts of A. herba-alba but also its procoagulant, photoprotective and antimicrobial properties.

Plant tissue culture plays a pivotal role in modern agriculture, biotechnology, and research. Its implications extend widely to enhance the productivity of medicinal plants by ensuring uniformity in both the quantity and quality of their chemical constituents necessary to meet the demand of traditional medicines, pharmaceuticals, and healthcare. The integration of tissue culture with other cutting-edge technologies such as genomics and bioinformatics further amplifies its potential to revolutionize plant science and contribute to sustainable development. Bioinformatics can complement this by analyzing the vast amount of genomic and transcriptomic data generated from tissue culture experiments. This integration can lead to the identification of genes responsible for desirable traits, enabling targeted breeding strategies and the development of improved crop varieties and medicinal plants with desired characteristics such as increased secondary metabolites, disease resistance, and nutritional content. The present chapter focuses on bioinformatics interventions in plant tissue culture to gain a comprehensive understanding of how these components work together to determine the behavior of the whole plant with special attentiveness toward medicinal plant propagation through tissue culture technology.

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.

Phytotherapy as a new emerging discipline is considered nowadays as a reference for the elaboration process of new drugs, due in part to its accessibility, affordability, and efficacy, especially in developing countries. This therapy based on natural resource has a long history and large scale of applications. Indeed, it was used in the past by many civilizations as a quick remedy to heal wounds, treat various inflammatory conditions, including fevers, arthritis but plants are also known for their relaxation property and their ability to reduce stress and anxiety. This explains in part why health care professionals are currently using and recommending it. Phenolic acids as a key class of secondary metabolites are well known for their antioxidant and antiinflammatory capacities. This class of phyto-compounds is currently given a new hope in the treatment of pathologies related to neurodegenerative process such as Huntington’s and Alzheimer’s diseases, also amyotrophic lateral sclerosis and Parkinson’s diseases. This neuroprotective effect has been partially explained by scientists by the ability of phenolic acids to interfere with several signaling pathways to downgrade the process of oxidative stress in neurons and glial cells, considered the two key population of nervous system, that is why investigating in depth the pharmacological properties of phenolic acids is necessary in the actual era to allow the establishment of more effective strategies in the elaboration of neuroprotective drugs to face neurological disorders.