{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,7,30]],"date-time":"2025-07-30T15:08:35Z","timestamp":1753888115501,"version":"3.41.2"},"reference-count":48,"publisher":"FapUNIFESP (SciELO)","license":[{"start":{"date-parts":[[2023,1,1]],"date-time":"2023-01-01T00:00:00Z","timestamp":1672531200000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by\/4.0\/"},{"start":{"date-parts":[[2023,1,1]],"date-time":"2023-01-01T00:00:00Z","timestamp":1672531200000},"content-version":"am","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by\/4.0\/"},{"start":{"date-parts":[[2023,1,1]],"date-time":"2023-01-01T00:00:00Z","timestamp":1672531200000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Braz. J. Biol."],"abstract":"<jats:p>Abstract In the current report, we studied the possible inhibitors of COVID-19 from bioactive constituents of Centaurea jacea using a threefold approach consisting of quantum chemical, molecular docking and molecular dynamic techniques. Centaurea jacea is a perennial herb often used in folk medicines of dermatological complaints and fever. Moreover, anticancer, antioxidant, antibacterial and antiviral properties of its bioactive compounds are also reported. The Mpro (Main proteases) was docked with different compounds of Centaurea jacea through molecular docking. All the studied compounds including apigenin, axillarin, Centaureidin, Cirsiliol, Eupatorin and Isokaempferide, show suitable binding affinities to the binding site of SARS-CoV-2 main protease with their binding energies -6.7 kcal\/mol, -7.4 kcal\/mol, -7.0 kcal\/mol, -5.8 kcal\/mol, -6.2 kcal\/mol and -6.8 kcal\/mol, respectively. Among all studied compounds, axillarin was found to have maximum inhibitor efficiency followed by Centaureidin, Isokaempferide, Apigenin, Eupatorin and Cirsiliol. Our results suggested that axillarin binds with the most crucial catalytic residues CYS145 and HIS41 of the Mpro, moreover axillarin shows 5 hydrogen bond interactions and 5 hydrophobic interactions with various residues of Mpro. Furthermore, the molecular dynamic calculations over 60 ns (6\u00d7106 femtosecond) time scale also shown significant insights into the binding effects of axillarin with Mpro of SARS-CoV-2 by imitating protein like aqueous environment. From molecular dynamic calculations, the RMSD and RMSF computations indicate the stability and dynamics of the best docked complex in aqueous environment. The ADME properties and toxicity prediction analysis of axillarin also recommended it as safe drug candidate. Further, in vivo and in vitro investigations are essential to ensure the anti SARS-CoV-2 activity of all bioactive compounds particularly axillarin to encourage preventive use of Centaurea jacea against COVID-19 infections.<\/jats:p>","DOI":"10.1590\/1519-6984.247604","type":"journal-article","created":{"date-parts":[[2021,9,3]],"date-time":"2021-09-03T12:26:14Z","timestamp":1630671974000},"source":"Crossref","is-referenced-by-count":4,"title":["A threefold approach including quantum chemical, molecular docking and molecular dynamic studies to explore the natural compounds from Centaurea jacea as the potential inhibitors for COVID-19"],"prefix":"10.1590","volume":"83","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-4908-3313","authenticated-orcid":false,"given":"S.","family":"Muhammad","sequence":"first","affiliation":[{"name":"King Khalid University,  Saudi Arabia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0433-6209","authenticated-orcid":false,"given":"M. F.","family":"Maqbool","sequence":"additional","affiliation":[{"name":"University of the Punjab,  Pakistan"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6793-3038","authenticated-orcid":false,"given":"A. G.","family":"Al-Sehemi","sequence":"additional","affiliation":[{"name":"King Khalid University,  Saudi Arabia; King Khalid University,  Saudi Arabia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4394-6141","authenticated-orcid":false,"given":"A.","family":"Iqbal","sequence":"additional","affiliation":[{"name":"University of Veterinary and Animal Sciences,  Pakistan"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5509-3660","authenticated-orcid":false,"given":"M.","family":"Khan","sequence":"additional","affiliation":[{"name":"University of the Punjab,  Pakistan"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9669-5737","authenticated-orcid":false,"given":"S.","family":"Ullah","sequence":"additional","affiliation":[{"name":"King Khalid University,  Saudi Arabia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1158-2133","authenticated-orcid":false,"given":"M. T.","family":"Khan","sequence":"additional","affiliation":[{"name":"The University of Lahore,  Pakistan"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"530","published-online":{"date-parts":[[2023]]},"reference":[{"key":"ref1","first-page":"1","article-title":"Identification of potent COVID-19 main protease (Mpro) inhibitors from natural polyphenols: an in silico strategy unveils a hope against CORONA","author":"ADEM S.","year":"2020","journal-title":"Preprints"},{"issue":"14","key":"ref2","doi-asserted-by":"crossref","first-page":"3121","DOI":"10.1039\/b002601h","article-title":"Correlation found between the HOMO\u2013LUMO energy separation and the chemical reactivity at the most reactive site for isolated-pentagon isomers of fullerenes","volume":"2","author":"AIHARA J.I.","year":"2000","journal-title":"Physical Chemistry Chemical Physics"},{"issue":"6","key":"ref3","doi-asserted-by":"crossref","first-page":"135","DOI":"10.21010\/ajtcam.v13i6.19","article-title":"Phenolic profile of Centaurea aegyptiaca L. growing in Egypt and its cytotoxic and antiviral activities","volume":"13","author":"BAKR R.O.","year":"2016","journal-title":"African Journal of Traditional, Complementary, and Alternative Medicines"},{"issue":"5","key":"ref4","doi-asserted-by":"crossref","first-page":"431","DOI":"10.1016\/j.lfs.2005.09.012","article-title":"Drug discovery from medicinal plants","volume":"78","author":"BALUNAS M.J.","year":"2005","journal-title":"Life Sciences"},{"issue":"9","key":"ref5","doi-asserted-by":"crossref","first-page":"3257","DOI":"10.1021\/ct300400x","article-title":"Optimization of the additive CHARMM all-atom protein force field targeting improved sampling of the backbone \u03d5, \u03c8 and side-chain \u03c71 and \u03c72 dihedral angles","volume":"8","author":"BEST R.B.","year":"2012","journal-title":"Journal of Chemical Theory and Computation"},{"year":"2019","series-title":"Hydrogen bonds in protein-ligand complexes. 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