Synthesis, docking and ADMET studies of novel chalcone triazoles for anti-cancer and anti-diabetic activity

Yakaiah Chinthala, Sneha Thakur, Shalini Tirunagari, Srinivas Chinde, Anand Kumar Domatti, Niranjana Kumar Arigari, K. V N S Srinivas, Sarfaraz Alam, Kotesh Kumar Jonnala*, Feroz Khan, Ashok Tiwari, Paramjit Grover

*Corresponding author for this work

Research output: Contribution to journalArticle

56 Citations (Scopus)

Abstract

A series of novel chalcone-triazole derivatives were synthesized and screened for in vitro anticancer activity on the human cancer cell lines IMR32 (neuroblastoma), HepG2 (hepatoma) and MCF-7 (breast adenocarcinoma), DU-145 (prostate carcinoma), and A549 (lung adenocarcinoma). Among the tested compounds, 4r showed the most promising anticancer activity in all the cell lines whereas, compounds 4c (IC50 65.86 μM), 4e (IC50 66.28 μM), 4o (IC50 35.81 μM), 4q (IC50 50.82 μM) and 4s (IC50 48.63 μM) showed better activity than the standard doxorubicin (IC50 69.33 μM) in A549 cell line alone. Rat intestinal α-glucosidase inhibitory activity of the synthesized derivatives showed 4m (IC50 67.77 μM), 4p (IC50 74.94 in μM) and 4s (IC50 102.10 μM) as most active compared to others. The in silico docking of synthesized derivatives 4a-4t with DNA topoisomerase IIα revealed the LibDock score in the range of 71.2623-118.29 whereas, compounds 4h, 4m, 4p and 4s with docking target α-glucosidase were in the range of 100.372-107.784.

Original languageEnglish
Pages (from-to)564-573
Number of pages10
JournalEuropean Journal of Medicinal Chemistry
Volume93
DOIs
Publication statusPublished - 26 Mar 2015
Externally publishedYes

Keywords

  • 1,2,3-Triazoles
  • anticancer activity
  • chromanochalcones
  • molecular docking
  • α-Glucosidase inhibition

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    Chinthala, Y., Thakur, S., Tirunagari, S., Chinde, S., Domatti, A. K., Arigari, N. K., ... Grover, P. (2015). Synthesis, docking and ADMET studies of novel chalcone triazoles for anti-cancer and anti-diabetic activity. European Journal of Medicinal Chemistry, 93, 564-573. https://doi.org/10.1016/j.ejmech.2015.02.027