Homology modeling of chemokine CCR7, molecular docking, and in vitro studies evidenced plausible immunotherapeutic anticancer natural compounds

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dc.contributor.authorSingh, Pushpendra
dc.contributor.authorSingh, Ravi Shankar
dc.contributor.authorRani, Alka
dc.contributor.authorBast, Felix
dc.date.accessioned2018-01-02T10:22:21Z
dc.date.accessioned2024-08-13T11:03:42Z
dc.date.available2018-01-02T10:22:21Z
dc.date.available2024-08-13T11:03:42Z
dc.date.issued2016
dc.description.abstractThe chemokine receptor 7 is a G-protein coupled, receptors coordinates the migration of cancer cells towards CCL19 and CCL21 constitutively expressed lymphatic organs. Chemokine receptor 7 facilitates cancer progression by generating new lymphatic vessels that serve as conduits for tumor dissemination to lymph nodes. In this context, chemokine receptor 7 inhibitor recently caught an attention for cancer cell growth inhibitor. The 3-D crystalline structure of chemokine receptor 7 not available in protein data bank (PDB), first we predicted the 3-D structure of chemokine receptor 7 and then performed receptor-based molecular docking of chemokine receptor 7 against natural and marine compounds. Semiquantitative polymerase chain reaction (PCR) and quantitative real-time PCR were performed for mRNA expression of chemokine receptor 7 and glyceraldehyde 3-phosphate dehydrogenase (GAPDH) used as internal control. The best-docked compounds have been selected for chemokine receptor 7 inhibitors by optimal energy value (Gscore), types of interactions, and conformations. CID6441009, 42607750, 72276, 6711419, 56835050, 65064, 23663412, 72277, 643668, 54679285 compound have a better binding energy ?11.35, ?10.51, ?10.16, ?9.98, ?9.95, ?9.86, ?9.83, ?9.57, ?9.47, and ?9.45 respectively against chemokine receptor 7. Protein?ligand interactions profile highlighted that amino acid Glu45, Lys50, Arg54, Lys57, Trp114, Met260, Glu205, Gln227, Gln276, and Asp309 involved in the hydrophobic, hydrogen bonding, and ?-? stacking interactions play a central role at the active site. Moreover, treatment with the Epigallocatechin gallate led to down-regulation of mRNA expression of chemokine receptor 7 in HepG2 and PC3 cells. This molecular docking study recapitulates the docking free energy, protein?ligands interactions profile, pharmacokinetic, and the pharmacodynamic parameter of lead molecules, which are extremely helpful to improve the activity of natural and marine compounds against chemokine receptor 7. ? 2016, Springer Science+Business Media New York.en_US
dc.identifier.citationSingh, P., Singh, R. S., Rani, A., & Bast, F. (2016). Homology modeling of chemokine CCR7, molecular docking, and in vitro studies evidenced plausible immunotherapeutic anticancer natural compounds. Medicinal Chemistry Research, 25(10), 2410-2424. doi: 10.1007/s00044-016-1647-2en_US
dc.identifier.doi10.1007/s00044-016-1647-2
dc.identifier.issn10542523
dc.identifier.urihttp://10.2.3.109/handle/32116/432
dc.identifier.urlhttps://link.springer.com/article/10.1007%2Fs00044-016-1647-2
dc.language.isoenen_US
dc.publisherBirkhauser Bostonen_US
dc.subjectAntineoplastic Agenten_US
dc.subjectChemokine Receptor Antagonisten_US
dc.subjectChemokine Receptor Ccr7en_US
dc.subjectGlyceraldehyde 3 Phosphate Dehydrogenaseen_US
dc.subjectMessenger Rnaen_US
dc.subjectNatural Producten_US
dc.subjectAntineoplastic Activity Cancer Cell Lineen_US
dc.subjectCancer Immunotherapyen_US
dc.subjectComputer Modelen_US
dc.subjectControlled Studyen_US
dc.subjectDown Regulationen_US
dc.subjectDrug Absorptionen_US
dc.subjectDrug Distributionen_US
dc.subjectDrug Excretionen_US
dc.subjectDrug Metabolismen_US
dc.subjectHumanen_US
dc.subjectHuman Cellen_US
dc.subjectHydrogen Bonden_US
dc.subjectIn Vitro Studyen_US
dc.subjectMolecular Dockingen_US
dc.subjectProtein Interactionen_US
dc.subjectProtein Structureen_US
dc.titleHomology modeling of chemokine CCR7, molecular docking, and in vitro studies evidenced plausible immunotherapeutic anticancer natural compoundsen_US
dc.title.journalMedicinal Chemistry Research
dc.typeArticleen_US

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