Molecular Docking and ADMET Prediction of Modified and Derivative forms of 2-Deoxy-D-glucose Against COVID-19 main Protease Complex: In silico Approach

Author(s): Rashmi Rekha Samal, Suryasikha Samal, Choudhury Suryakant Mishra, Atala Bihari Jena and Asim K. Duttaroy

The emergence of the Coronavirus outbreak presented a worldwide challenge, demanding effective therapeutic strategies with minimal toxicity. In this regard, potential drug candidates are being explored. One such candidate is 2-Deoxy-D-glucose, prescribed by India's Defense Research and Development Organization (DRDO). To determine its effectiveness against COVID-19, the derivative and modified form of 2-Deoxy-D-glucose were tested through in silico analysis against the COVID-19 main protease complex with an N3 inhibitor. The modified form of 2-Deoxy-D-glucose was created by replacing the hydroxy group with a hydrogen atom, and a derivative named Cypate 2-Deoxy-D-glucose was chosen to test against the COVID-19 main protease complex. The toxicity of these compounds was also scrutinized through ADMET analysis to predict their potential candidacy. Our data suggest that the modified version of 2-Deoxy-D-glucose is more stable and has minimal toxicity against the COVID-19 main protease, making it a possible candidate for further exploration.