ISSN 2321–3647
Sat, 18 Nov 2017

Synthesis and molecular docking studies of 2,3-dialkylindoles and carbazoles with MDM2-p53 and PBR receptor proteins

Jagadeesh N. Masagalli1, Kittappa M. Mahadevan1*, Honnali Jayadevappa2, Mariswamy Mahesh3, Preenon Bagchi3

1.Department of Post Graduate Studies and Research in Chemistry, School of Chemical Sciences, Kuvempu University, Shankaraghatta, Karnataka-577451, India.

2.Department of Chemistry, Sahyadri Science College (Autonomous), Shivamogga-577203, India.

3.Department of Bioinformatics, Azyme Biosciences Pvt. Ltd., Bangalore-560069.


ABSTRACT

Fischer indolization was achieved conveniently using samarium iodide to obtain 2,3-dialkylindoles and carbazoles. The in silico docking study was carried out to all new compounds on Murine double minutes-2 (MDM2) receptor bind p53 and Pheripheral benzodiazepine receptor (PBR) proteins. The structures was established by 1H NMR, 13C NMR, and LCMS analysis for all 2,3-dialkylindoles and carbazoles. Among the test compounds, the 1,3-difluoro-6,7,8,9-tetrahydro-5H-carbazole 3g and 1,3-dichloro-6-neopentyl-6,7,8,9-tetrahydro-5H-carbazole 3i shown selective excellent interaction with active site amino acid such as GLN20 LYS21 with binding energy of -2.494e+2 kcal/mol and LYS105, LYS107, LEU108 with binding energy of -2.919e+2 kcal/mol in PBR protein. And, the compound 3g was also shown excellent binding interaction with active site amino acid ARG97 in MDM2-p53 protein with binding energy of -4.211446e+02 kcal/mol.

Keywords: Samarium iodide, Fischer indole synthesis, Docking, MDM2-p53, PBR.


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