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• W4360981392 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." @default.
• W4360981392 created "2023-03-30" @default.
• W4360981392 creator A5047173513 @default.
• W4360981392 date "2023-02-28" @default.
• W4360981392 modified "2023-10-12" @default.
• W4360981392 title "Repurposing of known drugs for COVID-19 using molecular docking and simulation analysis" @default.
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• W4360981392 doi "https://doi.org/10.6026/97320630019149" @default.
• W4360981392 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/37814677" @default.
• W4360981392 hasPublicationYear "2023" @default.
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