ANTIBACTERIAL PROPERTY AND MOLECULAR DOCKING STUDIES OF METHANOLIC FUNGAL PHYTOCHEMICALS OF CLAVICEPS PURPUREA INFECTED TO BAJRA (PENNISETUM GLAUCUM) CROP
Objective: The objective of this study is to study the antibacterial activity, minimum inhibitory concentration, preliminary phytochemical studies, molecular docking studies, and high-resolution liquid chromatography mass spectrometer (HR-LCMS) analysis of the methanol fungal extract of Claviceps purpurea.
Methods: Mass production of the fungal mat of C. purpurea was established on potato dextrose broth medium. The dried methanol extract of fungus was subjected to HR-LCMS analysis; antibacterial screening of the extract was carried out against pathogenic bacteria. Molecular docking study of HR-LCMS identified compounds was performed by docking with bacterial enzyme DNA gyrase.
Results: HR-LCMS analysis of methanol extract of C. purpurea fungus shows that the compounds arecoline, benperidol, felbamate, solanidine, and triparanol as the major constituents. The antibacterial screening of methanol extract of fungus against bacterial pathogens showed a significant bactericidal activity against the strains Pseudomonas aeruginosa (14.40±0.04 mm), Xanthomonas campestris (13.60±0.06 mm), Escherichia coli (13.40±0.06 mm), Salmonella Typhi (11.50±0.05 mm), Staphylococcus aureus (11.37±0.04 mm.), and as matched to the standard drug ciprofloxacin. The molecular docking of triparanol against the bacterial enzyme DNA gyrase showed good binding affinity of −6.2 kcal/mol, good drug likeness (7.3767), 2 hydrogen bonds, and hydrophobic interaction with 8 amino acid residues so that triparanol shows good inhibitor as compared to other 4 compounds.
Conclusion: Methanol fungal extract of C. purpurea showed significant antibacterial activity against pathogenic bacteria. Triparanol is the major compound present in C. purpurea fungus which showed good inhibitory activity against bacterial enzyme DNA gyrase. The methanol extract of C. purpurea fungus displayed a good antibacterial drug.
2. Rao BK, Bhaskarachary GD, Christina GA, Vilas SD, Tonapi A. Nutritional and Health Benefits of Millets. ICAR – Indian Institute of Millets Research; 2017. p. 1-112.
3. Gerhards N, Neubauer L, Tudzynski P, Li SM. Biosynthetic pathways of ergot alkaloids. Toxins (Basel) 2014;6:3281-95.
4. Banks GT, Mantle PG, Szczyrbak CA. Large-scale production of clavine alkaloids by Claviceps fusiformis. J Gen Microbiol 1974;82:345-61.
5. Eich E, Pertz H. Antimicrobial and Antitumor Effects of Ergot Alkaloids and their Derivatives. Netherlands: Harwood Academic Publishers Imprint; 1999. p. 441-8.
6. Borges A, Saavedra MJ, Simões M. Insights on antimicrobial resistance, biofilms and the use of phytochemicals as new antimicrobial agents. Curr Med Chem 2015;22:2590-614.
7. Deurenberg RH, Stobberingh EE. The evolution of Staphylococcus aureus. Infect Genet Evol 2008;8:747-63.
8. Lajiness MS, Vieth M, Erickson J. Molecular properties that influence oral drug-like behavior. Curr Opin Drug Discov Devel 2004;7:470-7.
9. Rudnitskaya A, Török B, Török M. Molecular docking of enzyme inhibitors: A computational tool for structure-based drug design. Biochem Mol Biol Educ 2010;38:261-5.
10. Kumar RS, Venkatarangaiah K, Shastri S, Nagaraja RB, Sheshagiri A. Antibacterial property and molecular docking studies of leaf calli phytochemicals of Bridelia scandens Wild. Pharmacogn J 2018;10:1221-9.
11. Harborne JB. Phytochemical Methods: A Guide to Modern Techniques of Plant Analysis. London: Chapman and Hall; 2005. p. 182-9.
12. Pradeepa K, Venkatarangaiah K, Harish BG, Venkatesh R, Kumar G. Antibacterial activity of leaf extract of Delonix elata and molecular docking studies of luteolin. J Biochem Technol 2014;3:193-7.
13. Nikolic M, Vasic S, Dur?evic J, Stefanovic O, Comic L. Antibacterial and anti-biofilm activity of ginger (Zingiber officinale (Roscoe)) ethanolic extract. Kragujevac J Sci 2014;36:129-36.
14. Reece RJ, Maxwell A. DNA gyrase: Structure and function. Crit Rev Biochem Mol Biol 1991;26:335-75.
15. Bax BD, Chan PF, Eggleston DS, Fosberry A, Gentry DR, Gorrec F, et al. Type IIA topoisomerase inhibition by a new class of antibacterial agents. Nature 2010;466:935-40.
16. Trott O, Olson AJ. AutoDock vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading. J Comput Chem 2010;31:455-61.
17. Laskowski RA, Swindells MB. LigPlot+: Multiple ligand-protein interaction diagrams for drug discovery. J Chem Inf Model 2011;51:2778-86.
18. Wink M. Modes of action of herbal medicines and plant secondary metabolites. Medicines (Basel) 2015;2:251-86.
19. Nwakanma C, Njoku EN, Pharamat T. Antimicrobial activity of secondary metabolites of fungi isolated from leaves of bush mango. J Next Gener Seq Appl 2016;3:135.
20. Vandermolen KM, Raja HA, El-Elimat T, Oberlies NH. Evaluation of culture media for the production of secondary metabolites in a natural products screening program. AMB Express 2013;3:71.
21. Dharajiya D, Jasani H, Khatrani T, Kapuria M, Pachchigar K, Patel P. Evaluation of antibacterial and antifungal activity of fenugreek (Trigonella foenum-graecum) extracts. Int J Pharm Pharm Sci 2016;8:212-7.
22. Anthikat RR, Michael A. Study on the areca nut for its antimicrobial properties. Pharmacognosy 2009;1:42-5.
23. Bakhru SH, Laulicht BE, Mathiowitz E, Steiner SS. Concentrated Felbamate Formulations for Parenteral Administration. US: United States Patent Application Publication; 2014.
24. Aaronson S. Inhibition of microbial multiplication by hypocholesteraemic compounds. J Gen Microbiol 1965;39:367-71.
25. González-Barca E, Carratalà J, Mykietiuk A, Fernández-Sevilla A, Gudiol F. Predisposing factors and outcome of Staphylococcus aureus bacteremia in neutropenic patients with cancer. Eur J Clin Microbiol Infect Dis 2001;20:117-9.
26. Donkor AM, Oduro-Mensah D, Fiazorli M. Extracts of Euphobia hirta Linn and Physalis angulata L. and their amalgamation demonstrate potency against Staphylococcus aureus and Pseudomonas aeruginosa. Int J Pharm Pharm Sci 2016;8:322-6.
This work is licensed under a Creative Commons Attribution 4.0 International License.
The publication is licensed under CC By and is open access. Copyright is with author and allowed to retain publishing rights without restrictions.