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

Bioinformation. 2023 Feb 28;19(2):149-159. doi: 10.6026/97320630019149. eCollection 2023.ABSTRACTWe 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.PMID:37814677 | PMC:PMC10560309 | DOI:10.6026/97320630019149

Source: Bioinformation - October 10, 2023 Category: Bioinformatics Authors: Piyush Bhanu Anagha S Setlur Chandrashekar K Vidya Niranjan Nisha Hemandhar Kumar Sakshi Buchke Jitendra Kumar Anita Rani Sushil M Tiwari Vachaspati Mishra Source Type: research