دورية أكاديمية

A novel front in sustainable microbial management: computational analysis of curcumin and mangiferin's synergistic action against Bacillus anthracis .

التفاصيل البيبلوغرافية
العنوان: A novel front in sustainable microbial management: computational analysis of curcumin and mangiferin's synergistic action against Bacillus anthracis .
المؤلفون: Perveen K; Department of Botany and Microbiology, College of Science, King Saud University, Riyadh, Saudi Arabia., Bukhari NA; Department of Botany and Microbiology, College of Science, King Saud University, Riyadh, Saudi Arabia., Alshaikh NA; Department of Botany and Microbiology, College of Science, King Saud University, Riyadh, Saudi Arabia., Kondaveeti SB; Department of Biochemistry, Symbiosis Medical College for Women, Symbiosis International (Deemed University), Pune, India., Alsulami JA; Microbiology Department, Howard University, Washington, DC, United States., Debnath S; Department of Genetics and Plant Breeding, Institute of Agriculture, Visva-Bharati University, Sriniketan, West Bengal, India., Kumarasamy V; Department of Parasitology and Medical Entomology, Faculty of Medicine, Universiti Kebangsaan Malaysia, Kuala Lumpur, Malaysia.
المصدر: Frontiers in microbiology [Front Microbiol] 2024 Apr 05; Vol. 15, pp. 1304234. Date of Electronic Publication: 2024 Apr 05 (Print Publication: 2024).
نوع المنشور: Journal Article
اللغة: English
بيانات الدورية: Publisher: Frontiers Research Foundation Country of Publication: Switzerland NLM ID: 101548977 Publication Model: eCollection Cited Medium: Print ISSN: 1664-302X (Print) Linking ISSN: 1664302X NLM ISO Abbreviation: Front Microbiol Subsets: PubMed not MEDLINE
أسماء مطبوعة: Original Publication: Lausanne : Frontiers Research Foundation
مستخلص: Background: Microorganisms are crucial in our ecosystem, offering diverse functions and adaptability. The UNGA Science Summit has underscored the importance of understanding microbes in alignment with the UN Sustainable Development Goals. Bacillus anthracis poses significant challenges among various microorganisms due to its harmful effects on both soil and public health. Our study employed computational techniques to investigate the inhibitory effects of curcumin and mangiferin on Bacillus anthracis , with the aim of presenting a novel bio-based approach to microbial management.
Methods: Employing high-throughput screening, we identified potential binding sites on B. anthracis . Molecular docking revealed that curcumin and mangiferin, when synergistically combined, exhibited strong binding affinities at different sites on the bacterium. Our findings demonstrated a significant drop in binding free energy, indicating a stronger interaction when these compounds were used together.
Findings: Results of Molecular docking indicated binding energies of -8.45 kcal/mol for mangiferin, -7.68 kcal/mol for curcumin, and a notably higher binding energy of -19.47 kcal/mol for the combination of mangiferin and curcumin with CapD protein. Molecular dynamics simulations further validated these interactions, demonstrating increased stability and structural changes in the bacterium.
Conclusion: This study highlights the effectiveness of natural compounds like curcumin and mangiferin in microbial management, especially against challenging pathogens like B. anthracis . It emphasizes the potential of sustainable, nature-based solutions and calls for further empirical research to expand upon these findings.
Competing Interests: The authors declare that the research was conducted in the absence of any commercial or financial relationships that could be construed as a potential conflict of interest.
(Copyright © 2024 Perveen, Bukhari, Alshaikh, Kondaveeti, Alsulami, Debnath and Kumarasamy.)
References: Trends Biochem Sci. 2019 Nov;44(11):902-913. (PMID: 31301982)
J Biomol Struct Dyn. 2023;41(23):13605-13615. (PMID: 36775653)
Mini Rev Med Chem. 2013 Mar;13(3):439-55. (PMID: 23190031)
J Biol Chem. 2000 Mar 31;275(13):9876-81. (PMID: 10734144)
Front Immunol. 2020 Mar 31;11:462. (PMID: 32296419)
PLoS One. 2022 Feb 25;17(2):e0263853. (PMID: 35213606)
J Chem Theory Comput. 2010 May 11;6(5):1509-19. (PMID: 26615687)
Nature. 2001 Nov 8;414(6860):229-33. (PMID: 11700563)
EMBO Rep. 2003 Jun;4 Spec No:S47-52. (PMID: 12789407)
BMC Chem. 2022 Mar 3;16(1):8. (PMID: 35241152)
J Virol. 2002 Jun;76(12):6004-15. (PMID: 12021333)
J Cell Mol Med. 2023 Oct;27(20):3168-3188. (PMID: 37724615)
Cells. 2022 Aug 04;11(15):. (PMID: 35954254)
Interdiscip Sci. 2011 Sep;3(3):189-97. (PMID: 21956741)
J Comput Chem. 2009 Dec;30(16):2785-91. (PMID: 19399780)
J Mol Biol. 1994 Jan 14;235(2):625-34. (PMID: 8289285)
Top Curr Chem (Cham). 2021 Aug 10;379(5):34. (PMID: 34373963)
Sci Rep. 2017 Mar 03;7:42717. (PMID: 28256516)
Mol Microbiol. 2006 Jun;60(5):1091-8. (PMID: 16689787)
Mol Pharm. 2007 Nov-Dec;4(6):807-18. (PMID: 17999464)
J Cheminform. 2011 Oct 07;3:33. (PMID: 21982300)
J Org Chem. 2005 Feb 4;70(3):1019-28. (PMID: 15675863)
J Clin Pharmacol. 2020 Apr;60(4):429-431. (PMID: 31701536)
J Chem Inf Model. 2014 Jul 28;54(7):1951-62. (PMID: 24850022)
J Theor Biol. 2017 May 7;420:180-189. (PMID: 28300596)
فهرسة مساهمة: Keywords: Bacillus anthracis; antibiotics; biotherapeutics; curcumin; mangiferin; molecular docking; synthetic biology
تواريخ الأحداث: Date Created: 20240422 Latest Revision: 20240426
رمز التحديث: 20240426
مُعرف محوري في PubMed: PMC11026599
DOI: 10.3389/fmicb.2024.1304234
PMID: 38646635
قاعدة البيانات: MEDLINE
الوصف
تدمد:1664-302X
DOI:10.3389/fmicb.2024.1304234