Abstract
Bioinformatics as a newly emerging discipline is considered nowadays a reference to characterize the physicochemical and pharmacological properties of the actual biocompounds contained in plants, which has helped the pharmaceutical industry a lot in the drug development process. In this study, a bioinformatics approach known as in silico was performed to predict, for the first time, the physicochemical properties, ADMET profile, pharmacological capacities, cytotoxicity, and nervous system macromolecular targets, as well as the gene expression profiles, of four compounds recently identified from Centaurea tougourensis via the gas chromatography–mass spectrometry (GC–MS) approach. Thus, four compounds were tested from the n-butanol (n-BuOH) extract of this plant, named, respectively, Acridin-9-amine, 1,2,3,4-tetrahydro-5,7-dimethyl- (compound 1), 3-[2,3-Dihydro-2,2-dimethylbenzofuran-7-yl]-5-methoxy-1,3,4-oxadiazol-2(3H)-one (compound 2), 9,9-Dimethoxybicyclo[3.3.1]nona-2,4-dione (compound 3), and 3-[3-Bromophenyl]-7-chloro-3,4-dihydro-10-hydroxy-1,9(2H,10H)-acridinedione (compound 4). The insilico investigation revealed that the four tested compounds could be a good candidate to regulate the expression of key genes and may also exert significant cytotoxic effects against several tumor celllines. In addition, these compounds could also be effective in the treatment of some diseases related to diabetes, skin pathologies, cardiovascular, and central nervous system disorders. The bioactive compounds of plant remain the best alternative in the context of the drug discovery and development process.
Highlights
Bioinformatics, as a new emerging discipline, has evolved considerably over the past few decades and represents an important field of study, allowing researchers to store, retrieve, organize, and analyze biological data [1]
The in silico approach allowed the scientific community to understand and overcome several ambiguities related to the cerebral and cognitive aspects [3], and to explain some mechanisms linked to blood–brain barrier permeability and answer some fundamental questions related to some pathologies that affect the brain, such as epileptic encephalopathy, Alzheimer’s and Huntington’s diseases [4], which gives unprecedented credibility to this methodology, since the nervous system is well known for its complexity
This study aims to predict, for the first time via in silico approach, the physicochemical and biological properties of four compounds recently identified in the n-BuOH extract of C. tougourensis by gas chromatography– mass spectrometry (GC–MS) analysis
Summary
Bioinformatics, as a new emerging discipline, has evolved considerably over the past few decades and represents an important field of study, allowing researchers to store, retrieve, organize, and analyze biological data [1] Among these developments, a modern computational approach, named in silico, has allowed the prediction of the chemical and biological properties of thousands of natural and synthetic compounds, due to high algorithms accuracy and constantly updated databases [2]. The in silico approach allowed the scientific community to understand and overcome several ambiguities related to the cerebral and cognitive aspects [3], and to explain some mechanisms linked to blood–brain barrier permeability and answer some fundamental questions related to some pathologies that affect the brain, such as epileptic encephalopathy, Alzheimer’s and Huntington’s diseases [4], which gives unprecedented credibility to this methodology, since the nervous system is well known for its complexity This recent methodology has provided mandatory data for the scientific community, helping them to understand more some phenomena related to oxidative stress, inflammation, and even cancer [5,6]. This helps to explain why it is currently being used and recommended by health care professionals
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