Computational analysis of nuclear factor-κB and resveratrol in colorectal cancer

Begum Dariya, Santosh Kumar Behera, Gowru Srivani, Batoul Farran, Afroz Alam, Ganji Purnachandra Nagaraju

Research output: Contribution to journalArticlepeer-review

4 Scopus citations

Abstract

Nuclear factor κB (NF-κB), a dimeric transcription factor, is a major regulator and an important determinant of the biological characteristics of tumour cells. Some antioxidants or protease inhibitors have been found to act against NF-κB to suppress colorectal cancer (CRC). In the current investigation, a computational study was performed to investigate the molecular interaction between NF-κB and resveratrol. Molecular docking studies revealed that, resveratrol with NF-κB are predicted to be quite effective. The application of molecular dynamics simulation (MDS) tactics has considerably supported in increasing the prediction precision of the outcomes. Further, this study revealed that NF-κB could be a potential target for various anti-cancerous drugs for cancer therapeutics. Furthermore, animal investigations are necessary to confirm the efficacy and evaluate potency of target and drugs. Communicated by Ramaswamy H. Sarma.

Original languageEnglish (US)
Pages (from-to)2914-2922
Number of pages9
JournalJournal of Biomolecular Structure and Dynamics
Volume39
Issue number8
DOIs
StatePublished - 2021
Externally publishedYes

Keywords

  • Colorectal cancer
  • computational approach
  • NF-κB
  • resveratrol
  • therapeutics

ASJC Scopus subject areas

  • Structural Biology
  • Molecular Biology

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