In vitro and in silico exploration of IL-2 inhibition by small drug-like molecules

Saima Kalsoom, Umer Rashid, Awais Shaukat, Omer Mohamed Abdalla, Khalida Hussain, Waqasuddin Khan, Samina Nazir, Mohammad Ahmad Mesaik, Zaheer-Ul-Haq, Farzana Latif Ansari

Research output: Contribution to journalArticlepeer-review

12 Citations (Scopus)


Interleukin-2 (IL-2) is an immunoregulatory cytokine produced by T lymphocytes in response to antigen. It is a potent growth and differentiation factor for several cell-types and is structurally related to the four-helix bundle family of cytokines. Here, we report IL-2 inhibitory potential and computational studies on different series of chalcones, benzothiazepines, semicarbazones, and dihydropyrimidines. These compounds were synthesized in wet lab and were then tested for their potency as IL-2 inhibitors through in vitro T cell proliferation, IL-2 cytokine production as well as their effect on oxidative burst. Compounds that showed significant suppressive activity were further evaluated for their cytotoxicity on normal two cell lines. Most of the chalcones were found to have a powerful inhibitory effect on T-lymphocytes proliferation and cytokine production. Among the aza heterocycles benzothiazepines, benzoxazepines, and benzodiazepinones were found to be the strongest IL-2 inhibitors. Molecular docking and MD simulation studies were carried out to correlate experimental and theoretical results whereby a good correlation was observed which indicated that computational studies could provide an alternate tool for the identification and designing of more potent IL-2 inhibitors.

Original languageEnglish
Pages (from-to)5739-5751
Number of pages13
JournalMedicinal Chemistry Research
Issue number12
Publication statusPublished - Dec 2013
Externally publishedYes


  • Chalcones and heterocycles
  • IL-2 inhibitors
  • MD simulation
  • Molecular docking


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