COMPUTATIONAL ANALYSIS OF PHYTOCOMPOUNDS PRESENT IN MURRAYA KOENIGII TO TARGET HAEMOPHILUS INFLUENZAE DISEASE
Keywords:Haemophilus influenzae, 3ZH5 protein, Murraya koenigii, phytocompounds
Objective: Haemophilus influenzae is a key contributor to meningitis, pneumonia, and sepsis-related illnesses and fatalities in children around the world during the pre-vaccine era (the early 1990s) and still continues to infect many individuals across the globe. This research examines various bioactive substances from plant sources for the prediction of the efficacy of the plant-based ligands to combat H. influenzae.
Methods: The present study implemented computational methods to assess the effectiveness of several phytochemicals toward the H. influenzae protein. The virtual screening tool PyRx was used to systematically perform molecular docking. To test the binding affinity with the H. influenzae protein 3ZH5, 10 phytocompounds were selected from Murraya koenigii based on the previous literature. Using ADMET filters, the pharmacological evaluation of the ligands was performed.
Results: The plant M. koenigii’s phytocompounds Mahanimbine, Murrayacinine, and Murrayazolinine were found to be the most effective antagonists for the protein 3ZH5, according to the docking data.
Conclusion: Due to their high affinity for the protein, all of these bioactive substances could be considered as deserving candidates for the suppression of H. influenzae.
Agrawal A, Murphy TF. Haemophilus influenzae infections in the H. influenzae Type b conjugate vaccine era. J Clin Microbiol 2011;49:3728-32.
Singh B, Al-Jubair T, Mörgelin M, Thunnissen MM, Riesbeck K. The unique structure of Haemophilus influenzae protein E reveals multiple binding sites for host factors. Infect Immun 2013;81:801-4.
Handral HK, Pandith A, Shruthi SD. A review on Murraya koenigii: Multipotential medicinal plant. Asian J Pharm Clin Res 2012;5:5-14.
Saini SC, Reddy GB. A review on curry leaves (Murraya koenigii): Versatile multi-potential medicinal plant. Am J Phytomed Clin Ther 2015;3:363-8.
Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, et al. The protein data bank. Nucleic Acids Res 2000;28:235-42.
Rose PW, Prlić A, Altunkaya A, Bi C, Bradley AR, Christie CH, et al. The RCSB protein data bank: Integrative view of protein, gene and 3D structural information. Nucleic Acids Res 2017; 45:D271–81.
Burley SK, Berman HM, Kleywegt GJ, Markley JL, Nakamura H, Velankar S. Protein data bank. Nature New Biol 1971;233:223.
Laskowski RA, Jabłońska J, Pravda L, Vařeková RS, Thornton JM. PDBsum: Structural summaries of PDB entries. Protein Sci 2018;27:129-34.
Chojnacki S, Cowley A, Lee J, Foix A, Lopez R. Programmatic access to bioinformatics tools from EMBL-EBI update: 2017. Nucleic Acids Res 2017;45:W550-3.
Yadav RN, Agarwala M. Phytochemical analysis of some medicinal plants. J Phytol 2011;3:10-14
Abeysinghe DT, Kumara K, Kaushalya K, Chandrika UG, Alwis D. Phytochemical screening, total polyphenol, flavonoid content, in vitro antioxidant and antibacterial activities of Sri Lankan varieties of Murraya koenigii and Micromelum minutum leaves. Heliyon 2021;7:e07449.
Daina A, Michielin O, Zoete V. SwissADME: A free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules. Sci Rep 2017;7:42717.
Walters WP. Going further than Lipinski’s rule in drug design. Expert Opin Drug Discov 2012;7:99-107.
Cui Y, Desevaux C, Truebenbach I, Sieger P, Klinder K, Long A, et al. A Bidirectional permeability assay for beyond rule of 5 compounds. Pharmaceutics 2021;13:1146.
Yang ZY, Yang ZJ, Dong J, Wang LL, Zhang LX, Ding JJ, et al.Structural analysis and identification of colloidal aggregators in drug discovery. J Chem Inf Model 2019;59:3714-26.
Kemmish H, Fasnacht M, Yan L. Fully automated antibody structure prediction using BIOVIA tools: Validation study. PLoS One 2017;12:e0177923.
Yoshikawa N, Hutchison GR. Fast, efficient fragment-based coordinate generation for Open Babel. J Cheminform 2019;11:49.
Dallakyan S, Olson AJ. Small-molecule library screening by docking with PyRx. In Chemical Biology. New York: Humana Press; 2015. p. 243-50.
Gansukh E, Nile A, Kim DH, Oh JW, Nile SH. New insights into antiviral and cytotoxic potential of quercetin and its derivatives-a biochemical perspective. Food Chem 2021;334:127508.
Chandran A, Watt JP, Santosham M. Prevention of Haemophilus influenzae Type b disease: Past success and future challenges. Expert Rev Vaccines 2005;4:819-27.
Leibovitz E, Jacobs MR, Dagan R. Haemophilus influenzae: A significant pathogen in acute otitis media. Pediatr Infect Dis J 2004;23:1142-52.
Murphy TF. Haemophilus influenzae in chronic bronchitis. Semin Respir Infect 2000;15:41-51.
Veraldi S, Benzecry V. Haemophilus influenzae periorbital cellulitis in a 95-year-old patient. J Gerontol Geriatr 2021;69:84-6.
Barnes DJ, Naraqi S, Igo JD. Haemophilus influenzae pneumonia in Melanesian adults: Report of 15 cases. Thorax 1987;42:889-91.
Tam PY., Musicha P, Kawaza K, Cornick J, Denis B, Freyne B, et al. Emerging resistance to empiric antimicrobial regimens for pediatric bloodstream infections in Malawi (1998-2017). Clin Infect Dis 2019;69:61-8.
Mohanraj K, Karthikeyan BS, Vivek-Ananth RP, Chand RP, Aparna SR, Mangalapandi P, et al. IMPPAT: A curated database of Indian medicinal plants, phytochemistry and therapeutics. Sci Rep 2018;8:4329.
Abeysinghe DT, Alwis D, Kumara K, Chandrika UG. Nutritive importance and therapeutics uses of three different varieties (Murraya koenigii, Micromelum minutum, and Clausena indica) of curry leaves: An updated review. Evid Based Complement Alternat Med 2021;2021:5523252.
Gahlawat DK, Jakhar S, Dahiya P. Murraya koenigii (L.) Spreng: An ethnobotanical, phytochemical and pharmacological review. J Pharmacogn Phytochem 2014;3:109-19.
Atanasov AG, Waltenberger B, Pferschy-Wenzig EM, Linder T, Wawrosch C, Uhrin P, et al. Discovery and resupply of pharmacologically active plant-derived natural products: A review. Biotechnol Adv 2015;33:1582-614.
Yuan H, Ma Q, Ye L, Piao G. The traditional medicine and modern medicine from natural products. Molecules 2016;21:559.
Dahiya J, Singh J, Kumar A, Sharma A. Isolation, characterization and quantification of an anxiolytic constituent-mahanimbine, from Murraya koenigii Linn. Spreng Leaves. J Ethnopharmacol 2016;193:706-11.
Sim KM, Teh HM. A new carbazole alkaloid from the leaves of Malayan Murraya koenigii. J Asian Nat Products Res 2011;13:972-5.
How to Cite
Copyright (c) 2022 SAMEER SHARMA
This work is licensed under a Creative Commons Attribution 4.0 International License.