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Online Journal of Bioinformatics©
Volume 22 (2): 39-44, 2021.
In silico ADME and toxicity of flavopiridol CDC2 analogue inhibitor.
Darakhshan Jabin, Ambarish Sharan Vidyarthi, Shankaracharya S.
Department of Biotechnology, Birla Institute of Technology, Mesra, Ranchi, Jharkhand, India
Jabin D, Vidyarthi AS, Shankaracharya S., In silico ADME and toxicity of Flavopiridol CDC2 analogue inhibitor, Onl J Bioinform., 22 (2): 39-44, 2021. Cell division control protein 2 (CDC2) a catalytic subunit of M-phase promoting factor (MPF) is essential for G1/S and G2/M phase transitions of the eukaryotic cell cycle. We describe In silico inhibitor of CDC2 by virtual screening, flexible docking GLIDE and ADME prediction of 10 prioritized analogues based on GScore. Results suggested that of 100 compounds investigated, ZINC_18825325 was most suitable with a GScore of -9.63 with ADME. Results of toxicity prediction are provided
Keywords: Flavopiridol, Cdc2, Molecular Docking, ADME, Toxicity Prediction.