<i>In Silico</i> Investigation of Some Compounds from the N-Butanol Extract of <i>Centaurea tougourensis</i> Boiss. & Reut.
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 bio...
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MDPI AG
2022-03-01
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| author | Saliha Dassamiour Mohamed Sabri Bensaad Leila Hambaba Mohamed Akram Melakhessou Rokayya Sami Amina A. M. Al-Mushhin Amani H. Aljahani Luluah M. Al Masoudi |
| author_facet | Saliha Dassamiour Mohamed Sabri Bensaad Leila Hambaba Mohamed Akram Melakhessou Rokayya Sami Amina A. M. Al-Mushhin Amani H. Aljahani Luluah M. Al Masoudi |
| author_sort | Saliha Dassamiour |
| collection | DOAJ |
| description | 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 <i>Centaurea tougourensis</i> 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- (<b>compound 1</b>), 3-[2,3-Dihydro-2,2-dimethylbenzofuran-7-yl]-5-methoxy-1,3,4-oxadiazol-2(3H)-one (<b>compound 2</b>), 9,9-Dimethoxybicyclo[3.3.1]nona-2,4-dione (<b>compound 3</b>), and 3-[3-Bromophenyl]-7-chloro-3,4-dihydro-10-hydroxy-1,9(2H,10H)-acridinedione (<b>compound 4</b>). The <i>insilico</i> 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. |
| first_indexed | 2024-03-09T13:46:59Z |
| format | Article |
| id | doaj.art-4347c53085734d93b8bc2d6210f811c5 |
| institution | Directory Open Access Journal |
| issn | 2073-4352 |
| language | English |
| last_indexed | 2024-03-09T13:46:59Z |
| publishDate | 2022-03-01 |
| publisher | MDPI AG |
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| series | Crystals |
| spelling | doaj.art-4347c53085734d93b8bc2d6210f811c52023-11-30T20:57:54ZengMDPI AGCrystals2073-43522022-03-0112335510.3390/cryst12030355<i>In Silico</i> Investigation of Some Compounds from the N-Butanol Extract of <i>Centaurea tougourensis</i> Boiss. & Reut.Saliha Dassamiour0Mohamed Sabri Bensaad1Leila Hambaba2Mohamed Akram Melakhessou3Rokayya Sami4Amina A. M. Al-Mushhin5Amani H. Aljahani6Luluah M. Al Masoudi7Laboratory of Biotechnology of Bioactive Molecules and Cellular Physiopathology (LBMBPC), Department of Microbiology and Biochemistry, Faculty of Natural and Life Sciences, University Batna 2, Fesdis, Batna 05078, AlgeriaLaboratory of Biotechnology of Bioactive Molecules and Cellular Physiopathology (LBMBPC), Department of Microbiology and Biochemistry, Faculty of Natural and Life Sciences, University Batna 2, Fesdis, Batna 05078, AlgeriaLaboratory of Biotechnology of Bioactive Molecules and Cellular Physiopathology (LBMBPC), Department of Microbiology and Biochemistry, Faculty of Natural and Life Sciences, University Batna 2, Fesdis, Batna 05078, AlgeriaLaboratory of Biotechnology of Bioactive Molecules and Cellular Physiopathology (LBMBPC), Department of Microbiology and Biochemistry, Faculty of Natural and Life Sciences, University Batna 2, Fesdis, Batna 05078, AlgeriaDepartment of Food Science and Nutrition, College of Sciences, Taif University, P.O. Box 11099, Taif 21944, Saudi ArabiaDepartment of Biology, College of Science and Humanities in Al-Kharj, Prince Sattam Bin Abdulaziz University, Al-Kharj 11942, Saudi ArabiaDepartment of Physical Sport Science, College of Education, Princess Nourah bint Abdulrahman University, P.O. Box 84428, Riyadh 11671, Saudi ArabiaDepartment of Biology, Faculty of Sciences, Taif University, P.O. Box 11099, Taif 21944, Saudi ArabiaBioinformatics 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 <i>Centaurea tougourensis</i> 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- (<b>compound 1</b>), 3-[2,3-Dihydro-2,2-dimethylbenzofuran-7-yl]-5-methoxy-1,3,4-oxadiazol-2(3H)-one (<b>compound 2</b>), 9,9-Dimethoxybicyclo[3.3.1]nona-2,4-dione (<b>compound 3</b>), and 3-[3-Bromophenyl]-7-chloro-3,4-dihydro-10-hydroxy-1,9(2H,10H)-acridinedione (<b>compound 4</b>). The <i>insilico</i> 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.https://www.mdpi.com/2073-4352/12/3/355ADMET profilebiocompoundsbioinformatics<i>Centaurea tougourensis</i><i>in silico</i>n-BuOH extract |
| spellingShingle | Saliha Dassamiour Mohamed Sabri Bensaad Leila Hambaba Mohamed Akram Melakhessou Rokayya Sami Amina A. M. Al-Mushhin Amani H. Aljahani Luluah M. Al Masoudi <i>In Silico</i> Investigation of Some Compounds from the N-Butanol Extract of <i>Centaurea tougourensis</i> Boiss. & Reut. Crystals ADMET profile biocompounds bioinformatics <i>Centaurea tougourensis</i> <i>in silico</i> n-BuOH extract |
| title | <i>In Silico</i> Investigation of Some Compounds from the N-Butanol Extract of <i>Centaurea tougourensis</i> Boiss. & Reut. |
| title_full | <i>In Silico</i> Investigation of Some Compounds from the N-Butanol Extract of <i>Centaurea tougourensis</i> Boiss. & Reut. |
| title_fullStr | <i>In Silico</i> Investigation of Some Compounds from the N-Butanol Extract of <i>Centaurea tougourensis</i> Boiss. & Reut. |
| title_full_unstemmed | <i>In Silico</i> Investigation of Some Compounds from the N-Butanol Extract of <i>Centaurea tougourensis</i> Boiss. & Reut. |
| title_short | <i>In Silico</i> Investigation of Some Compounds from the N-Butanol Extract of <i>Centaurea tougourensis</i> Boiss. & Reut. |
| title_sort | i in silico i investigation of some compounds from the n butanol extract of i centaurea tougourensis i boiss reut |
| topic | ADMET profile biocompounds bioinformatics <i>Centaurea tougourensis</i> <i>in silico</i> n-BuOH extract |
| url | https://www.mdpi.com/2073-4352/12/3/355 |
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