Molecular docking and in vitro study of Syzygium cumini-derived natural compounds on receptor tyrosine kinases pathway components

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dc.contributor.authorSingh, P
dc.contributor.authorBast, Felix
dc.contributor.authorBhushan, S
dc.contributor.authorMehra, R
dc.contributor.authorKamboj, P.
dc.date.accessioned2019-09-03T09:41:19Z
dc.date.accessioned2024-08-13T11:02:40Z
dc.date.available2019-09-03T09:41:19Z
dc.date.available2024-08-13T11:02:40Z
dc.date.issued2019
dc.description.abstractSyzygium cumini (S. cumini) is used for a variety of biological activities such as anti-inflammatory, anti-diabetic and anti-oxidant; currently, it has been reported for DNA protecting activity against radiation damage. Receptor tyrosine kinases (RTKs) are identified as critical regulators of various cellular processes including cell proliferation, metabolism and apoptosis. These receptors have recently gained attention as an attractive target for cancer treatment. The present research was aimed to screen S. cumini-derived natural compounds against RTKs pathway components using molecular docking. Furthermore, in vitro anti-proliferative 3-(4, 5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide (MTT) and anti-oxidative (nitro blue tetrazolium and H 2 CDFD) activities of leaf extract of S. cumini are also reported. Selected natural compounds were docked with X-ray crystal structure of RTKs signalling proteins using grid-based ligand docking with energetics Maestro 9.6. In the present investigation, our result highlighted that myricetin, kaempferol, delphinidin chloride, ellagic acid, rutin, petunidin, gossypol and mirtillin generated a good dock score with all selected proteins. Protein-ligand interactions accentuated that several bonds such as lipophilic, hydrogen bonding, π-π stacking and cation-π interactions represent a ruling contribution at the active site. Moreover, reduction in cell viability with leaf extract of S. cumini treatment at concentrations of 5-80 µg/ml after 48 h in MCF-7 cells was observed. Leaf extract of S. cumini significantly reduced the Reactive oxygen species (ROS) generation in MCF-7 cells after 48 h. These results indicate the anti-cancer potential of S. cumini. Thus, isolation and purification of anti-cancerous compounds are suggested to explore more possibilities in the field. © 2019 Inderscience Enterprises Ltd.en_US
dc.identifier.citationSingh, P., Bast, F.andBhushan, S.et.al.Molecular docking and in vitro study of Syzygium cumini-derived natural compounds on receptor tyrosine kinases pathway components.15(2).PP.144-158.10.1504/IJBRA.2019.099576en_US
dc.identifier.doi10.1504/IJBRA.2019.099576
dc.identifier.issn17445485
dc.identifier.urihttp://10.2.3.109/handle/32116/2457
dc.identifier.urlhttps://www.inderscience.com/info/inarticle.php?artid=99576
dc.language.isoenen_US
dc.publisherInderscience Enterprises Ltd.en_US
dc.subjectCanceren_US
dc.subjectMaestro 9.6en_US
dc.subjectNatural product compoundsen_US
dc.subjectPhosphoinositide-3 kinaseen_US
dc.subjectReceptor tyrosine kinasesen_US
dc.titleMolecular docking and in vitro study of Syzygium cumini-derived natural compounds on receptor tyrosine kinases pathway componentsen_US
dc.title.journalInternational Journal of Bioinformatics Research and Applicationsen_US
dc.typeArticleen_US
dc.type.accesstypeClosed Accessen_US

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