TY - JOUR
T1 - Computational analysis of nuclear factor-κB and resveratrol in colorectal cancer
AU - Dariya, Begum
AU - Behera, Santosh Kumar
AU - Srivani, Gowru
AU - Farran, Batoul
AU - Alam, Afroz
AU - Nagaraju, Ganji Purnachandra
N1 - Publisher Copyright:
© 2020 Informa UK Limited, trading as Taylor & Francis Group.
PY - 2021
Y1 - 2021
N2 - 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.
AB - 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.
KW - Colorectal cancer
KW - NF-κB
KW - computational approach
KW - resveratrol
KW - therapeutics
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U2 - 10.1080/07391102.2020.1757511
DO - 10.1080/07391102.2020.1757511
M3 - Article
C2 - 32306846
AN - SCOPUS:85089864896
SN - 0739-1102
VL - 39
SP - 2914
EP - 2922
JO - Journal of Biomolecular Structure and Dynamics
JF - Journal of Biomolecular Structure and Dynamics
IS - 8
ER -