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dc.contributor.authorQureshi, Kamal A.
dc.contributor.authorImtiaz, Mahrukh
dc.contributor.authorParvez, Adil
dc.contributor.authorRai, Pankaj K.
dc.contributor.authorJaremko, Mariusz
dc.contributor.authorEmwas, Abdul-Hamid M.
dc.contributor.authorBholay, Avinash D.
dc.contributor.authorFatmi, Muhammad Qaiser
dc.date.accessioned2022-01-11T13:34:48Z
dc.date.available2022-01-11T13:34:48Z
dc.date.issued2022-01-10
dc.date.submitted2021-12-05
dc.identifier.citationQureshi, K. A., Imtiaz, M., Parvez, A., Rai, P. K., Jaremko, M., Emwas, A.-H., … Fatmi, M. Q. (2022). In Vitro and In Silico Approaches for the Evaluation of Antimicrobial Activity, Time-Kill Kinetics, and Anti-Biofilm Potential of Thymoquinone (2-Methyl-5-propan-2-ylcyclohexa-2,5-diene-1,4-dione) against Selected Human Pathogens. Antibiotics, 11(1), 79. doi:10.3390/antibiotics11010079
dc.identifier.issn2079-6382
dc.identifier.doi10.3390/antibiotics11010079
dc.identifier.urihttp://hdl.handle.net/10754/674914
dc.description.abstractThymoquinone (2-methyl-5-propan-2-ylcyclohexa-2,5-diene-1,4-dione; TQ), a principal bioactive phytoconstituent of Nigella sativa essential oil, has been reported to have high antimicrobial potential. Thus, the current study evaluated TQ’s antimicrobial potential against a range of selected human pathogens using in vitro assays, including time-kill kinetics and anti-biofilm activity. In silico molecular docking of TQ against several antimicrobial target proteins and a detailed intermolecular interaction analysis was performed, including binding energies and docking feasibility. Of the tested bacteria and fungi, S. epidermidis ATCC 12228 and Candida albicans ATCC 10231 were the most susceptible to TQ, with 50.3 ± 0.3 mm and 21.1 ± 0.1 mm zones of inhibition, respectively. Minimum inhibitory concentration (MIC) values of TQ are in the range of 12.5–50 µg/mL, while minimum biocidal concentration (MBC) values are in the range of 25–100 µg/mL against the tested organisms. Time-kill kinetics of TQ revealed that the killing time for the tested bacteria is in the range of 1–6 h with the MBC of TQ. Anti-biofilm activity results demonstrate that the minimum biofilm inhibitory concentration (MBIC) values of TQ are in the range of 25–50 µg/mL, while the minimum biofilm eradication concentration (MBEC) values are in the range of 25–100 µg/mL, for the tested bacteria. In silico molecular docking studies revealed four preferred antibacterial and antifungal target proteins for TQ: D-alanyl-D-alanine synthetase (Ddl) from Thermus thermophilus, transcriptional regulator qacR from Staphylococcus aureus, N-myristoyltransferase from Candida albicans, and NADPH-dependent D-xylose reductase from Candida tenuis. In contrast, the nitroreductase family protein from Bacillus cereus and spore coat polysaccharide biosynthesis protein from Bacillus subtilis and UDP-N-acetylglucosamine pyrophosphorylase from Aspergillus fumigatus are the least preferred antibacterial and antifungal target proteins for TQ, respectively. Molecular dynamics (MD) simulations revealed that TQ could bind to all four target proteins, with Ddl and NADPH-dependent D-xylose reductase being the most efficient. Our findings corroborate TQ’s high antimicrobial potential, suggesting it may be a promising drug candidate for multi-drug resistant (MDR) pathogens, notably Gram-positive bacteria and Candida albicans.
dc.description.sponsorshipThis research was funded by the Deanship of Scientific Research (Deputy for Research and Innovation), Qassim University, Buraydah, Saudi Arabia, under the scheme of fast-track publication number “PHUC-2021-FTF-078” and King Abdullah University of Science and Technology, Thuwal, Saudi Arabia.
dc.publisherMDPI AG
dc.relation.urlhttps://www.mdpi.com/2079-6382/11/1/79
dc.rightsArchived with thanks to Antibiotics. This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/
dc.titleIn Vitro and In Silico Approaches for the Evaluation of Antimicrobial Activity, Time-Kill Kinetics, and Anti-Biofilm Potential of Thymoquinone (2-Methyl-5-propan-2-ylcyclohexa-2,5-diene-1,4-dione) against Selected Human Pathogens
dc.typeArticle
dc.contributor.departmentBiological and Environmental Science and Engineering (BESE) Division
dc.contributor.departmentBioscience Program
dc.contributor.departmentNMR
dc.identifier.journalAntibiotics
dc.eprint.versionPublisher's Version/PDF
dc.contributor.institutionDepartment of Pharmaceutics, Unaizah College of Pharmacy, Qassim University, Unaizah 51911, Saudi Arabia
dc.contributor.institutionDepartment of Biosciences, COMSATS University Islamabad, Islamabad 45600, Pakistan
dc.contributor.institutionDepartment of Biotechnology, School of Chemical and Life Sciences, Jamia Hamdard University, New Delhi 110062, India
dc.contributor.institutionDepartment of Biotechnology, Faculty of Biosciences, Invertis University, Bareilly 243123, India
dc.contributor.institutionDepartment of Microbiology, KTHM College, Savitribai Phule Pune University (SPPU), Nashik 422002, India
dc.identifier.volume11
dc.identifier.issue1
dc.identifier.pages79
kaust.personJaremko, Mariusz
kaust.personEmwas, Abdul-Hamid M.
dc.date.accepted2022-01-01
refterms.dateFOA2022-01-11T13:36:44Z


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Archived with thanks to Antibiotics. This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
Except where otherwise noted, this item's license is described as Archived with thanks to Antibiotics. This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.