HOME   |    PDF   |   


Molecular dynamics simulation and docking analysis of NF-κB protein binding with sulindac acid



Shaban Ahmad1, 2,#, Piyush Bhanu3,#, Jitendra Kumar4,#, Ravi Kant Pathak5, Dharmendra Mallick6, Akshay Uttarkar7, Vidya Niranjan8 & Vachaspati Mishra9,*



1International Centre for Genetic Engineering and Biotechnology, Aruna Asaf Ali Marg, New Delhi 110067, India; 2Department of Computer Science, Jamia Milia Islamia, New Delhi 110025, India; 3Xome Life Sciences, Bangalore Bioinnovation Centre, Helix Biotech Park, Bengaluru 560100, Karnataka, India; 4Bangalore Bioinnovation Centre (BBC), Helix Biotech Park, Electronics City Phase 1, Bengaluru 560100, Karnataka, India; 5School of Bioengineering and Biosciences, Lovely Professional University, Jalandhar—Delhi Grand Trunk Rd, Phagwara 144001, Punjab, India; 6Department of Botany, Deshbandhu College, University of Delhi, Delhi 110019, India; 7Department of Biotechnology, RV College of Engineering, RV Vidyanikethan Post, Mysuru Road, Bengaluru 560059, India; 8Department of Biotechnology, RV College of Engineering, RV Vidyanikethan Post, Mysuru Road, Bengaluru 560059, India; 9Department of Botany, Hindu College, University of Delhi, Delhi 110007, India;*Correspondence, #equal contribution



Shaban Ahmad - E-mail: shaban.12082000@gmail.com

Piyush Bhanu - E-mail: pb.inbusiness@gmail.com

Jitendra Kumar - E-mail: director@bioinnovationcentre.com

Ravi Kant Pathak - E-mail: ravibt36@gmail.com
AkshayUttarkar - E-mail: akshayuc@rvce.edu.in
Vidya Niranjan - E-mail: vidya.n@rvce.edu.in
Vachaspati Mishra - E-mail: mishravachaspati31@gmail.com


Article Type

Research Article



Received February 24, 2022; Revised March 24, 2022; Accepted March 31, 2022, Published March 31, 2022



It is of interest to document the Molecular Dynamics Simulation and docking analysis of NF-κB target with sulindac sodium in combating COVID-19 for further consideration. Sulindac is a nonsteroidal anti-inflammatory drug (NSAID) of the arylalkanoic acid class that is marketed by Merck under the brand name Clinoril. We show the binding features of sulindac sodium with NF-κB that can be useful in drug repurposing in COVID-19 therapy.



NF-κB; molecular dynamics simulation; COVID-19; SARS-CoV2; sulindac sodium



Ahmad et al. Bioinformation 18(3): 170-179 (2022)


Edited by

P Kangueane






Biomedical Informatics



This is an Open Access article which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. This is distributed under the terms of the Creative Commons Attribution License.