eng Oriental Scientific Publishing Company Biosciences Biotechnology Research Asia 0973-1245 2019-12-28 16 4 715 723 10.13005/bbra/2787 34922 article Mohd Suhail 1 Asma Parveen 1 Amjad Husain 1 Mohd Rehan 2,3 School of Life Sciences, The Glocal University, Saharanpur, Uttar Pradesh, 247121, India King Fahd Medical Research Center, King Abdulaziz University, Jeddah, Saudi Arabia Department of Medical Laboratory Technology, Faculty of Applied Medical Sciences, King Abdulaziz University, Jeddah, Saudi Arabia Nuclear factor kappa B (NF-κB), a transcription factor is a well-established cancer therapeutic target. NF-κB’s linkage with cancer is known through the constitutive activation of NF-κB in several cancer types. The most important role of NF-κB as a transcription factor is its ability to promote cell survival through the induction of transcription of target pro-survival genes and thus inhibition of programmed cell death (PCD) by resulting proteins in both malignant and normal cells. Current findings have unveiled that green tea catechins exert anticancer effect by inhibiting the activity of various receptors including NF-κB. The current study is designed to gain the structural insights for inhibitory mechanism of catechin derivatives against NF-κB. The major green tea catechins include (-)-epicatechin (EC), (-)-epigallocatechin (EGC), (-)-epicatechin gallate (ECG), and (-)-epigallocatechin gallate (EGCG) and are included in the current study. The study explored the binding pose, interacting residues, molecular interactions, and predicted binding energy and dissociation constant for the catechin derivatives. Our results showed that the catechin derivatives bound well in the DNA binding site with adequate binding strength scores. The study suggested that the four catechin derivatives may act as potential inhibitors of NF-κB and thus, may inhibit the progression of various cancer types. https://www.biotech-asia.org/vol16no4/exploring-inhibitory-mechanisms-of-green-tea-catechins-as-inhibitors-of-a-cancer-therapeutic-target-nuclear-factor-%ce%bab-nf-%ce%bab/ Nuclear Factor Kappa B; NF-κB; Catechin Derivatives; Epicatechin; EC Epigallocatechin; EGC; Epicatechin-3-Gallate; ECG; Epigallocatechin-3-Gallate; EGCG and Cancer