Repurposing of known drugs for COVID-19 using molecular docking and simulation analysis

HOME | PDF |

Title	Repurposing of known drugs for COVID-19 using molecular docking and simulation analysis
Authors	Piyush Bhanu¹, Anagha S Setlur², K Chandrashekar³, Vidya Niranjan⁴, Nisha Hemandhar Kumar⁵, Sakshi Buchke⁶, Jitendra Kumar⁷,Anita Rani⁸, Sushil M Tiwari⁹ & Vachaspati Mishra¹⁰
Affiliation	¹Xome Life Sciences, Bangalore Bio Innovation Centre (BBC), Helix Biotech Park, Bengaluru, Karnataka- 560100, India; ²Department of Biotechnology, RV College of Engineering, RV Vidyanikethan Post, Mysuru Road, Bengaluru 560059, India; ³Department of Biotechnology, RV College of Engineering, RV Vidyanikethan Post, Mysuru Road, Bengaluru 560059, India; ⁴Department of Biotechnology, RV College of Engineering, RV Vidyanikethan Post, Mysuru Road, Bengaluru 560059, India; ⁵Institute of Neuro and Sensory Physiology, University Medical Centre, Goettiengen - 37075, Germany; ⁶Xome Life Sciences, Bangalore Bio Innovation Centre (BBC), Helix Biotech Park, Bengaluru, Karnataka- 560100, India; ⁷Bangalore Bio Innovation Centre (BBC), Helix Biotech Park, Electronics City Phase- 1, Bengaluru- 560100, Karnataka, India; ⁸Department of Botany, Dyal Singh College, University of Delhi, New Delhi 110003. ⁹Department of Botany, Hansraj College, University of Delhi, Delhi 110007; ¹⁰Department of Botany, Deen Dayal Upadhyay College, University of Delhi, Delhi 110078, India; *Corresponding authors
Email	Piyush Bhanu - E-mail: pb.inresearch@gmail.com Anagha S Setlur - E-mail: anaghass@rvce.edu.in K Chandrashekar - E-mail: chandrashekark@rvce.edu.in Vidya Niranjan - E-mail: vidya.n@rvce.edu.in Nisha Hemandhar Kumar - E-mail: nishahemandhar.kumar@med.uni-goettingen.de Sakshi Buchke - E-mail: sakshibuchke123@gmail.com Jitendra Kumar - E-mail: director@bioinnovationcentre.com Anita Rani - E-mail: anitarani@dsc.du.ac.in Sushil M Tiwari - E-mail: drsushildu@gmail.com Vachaspati Mishra - E-mail: mishravachaspati31@gmail.com
Article Type	Research Article
Date	Received February 1, 2023; Revised February 28, 2023; Accepted February 28, 2023, Published February 28, 2023
Abstract	We selected fifty one drugs already known for their potential disease treatment roles in various studies and subjected to docking and molecular docking simulation (MDS) analyses. Five of them showed promising features that are discussed and suggested as potential candidates for repurposing for COVID-19. These top five compounds were boswellic acid, pimecrolimus, GYY-4137, BMS-345541 and triamcinolone hexacetonide that interacted with the chosen receptors 1R42, 4G3D, 6VW1, 6VXX and 7MEQ, respectively with binding energies of -9.2 kcal/mol, -9.1 kcal/mol, -10.3 kcal/mol, -10.1 kcal/mol and -8.7 kcal/mol, respectively. The MDS studies for the top 5 best complexes revealed binding features for the chosen receptor, human NF-kappa B transcription factor as an important drug target in COVID-19-based drug development strategies.
Keywords	SARS-CoV-2, molecular dynamics simulation, receptor, ligand, COVID-19
Citation	Bhanu *et al.* Bioinformation 19(2): 149-159 (2023)
Edited by	P Kangueane
ISSN	0973-2063
Publisher	Biomedical Informatics
License	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.