PreprintArticleVersion 1Preserved in Portico This version is not peer-reviewed
Molecular Docking and ADMET Prediction of Modified and Derivative Forms of 2-Deoxy-D-glucose against COVID-19 Main Protease Complex: In silico Approach
Version 1
: Received: 13 January 2023 / Approved: 17 January 2023 / Online: 17 January 2023 (09:32:43 CET)
How to cite:
Samal, R. R.; Samal, S.; Mishra, C. S.; Jena, A. B.; Duttaroy, A. K. Molecular Docking and ADMET Prediction of Modified and Derivative Forms of 2-Deoxy-D-glucose against COVID-19 Main Protease Complex: In silico Approach. Preprints2023, 2023010305. https://doi.org/10.20944/preprints202301.0305.v1
Samal, R. R.; Samal, S.; Mishra, C. S.; Jena, A. B.; Duttaroy, A. K. Molecular Docking and ADMET Prediction of Modified and Derivative Forms of 2-Deoxy-D-glucose against COVID-19 Main Protease Complex: In silico Approach. Preprints 2023, 2023010305. https://doi.org/10.20944/preprints202301.0305.v1
Samal, R. R.; Samal, S.; Mishra, C. S.; Jena, A. B.; Duttaroy, A. K. Molecular Docking and ADMET Prediction of Modified and Derivative Forms of 2-Deoxy-D-glucose against COVID-19 Main Protease Complex: In silico Approach. Preprints2023, 2023010305. https://doi.org/10.20944/preprints202301.0305.v1
APA Style
Samal, R. R., Samal, S., Mishra, C. S., Jena, A. B., & Duttaroy, A. K. (2023). Molecular Docking and ADMET Prediction of Modified and Derivative Forms of 2-Deoxy-D-glucose against COVID-19 Main Protease Complex: <em>In silico</em> Approach. Preprints. https://doi.org/10.20944/preprints202301.0305.v1
Chicago/Turabian Style
Samal, R. R., Atala Bihari Jena and Asim K Duttaroy. 2023 "Molecular Docking and ADMET Prediction of Modified and Derivative Forms of 2-Deoxy-D-glucose against COVID-19 Main Protease Complex: <em>In silico</em> Approach" Preprints. https://doi.org/10.20944/preprints202301.0305.v1
Abstract
The outbreak of Coronavirus, as well as its emerging potential consequences, has become a global challenge worldwide, demanding effective and controlled therapeutic strategies. Potential drug candidates could achieve that with minimal toxicity. The current investigation selected 2-Deoxy-D-glucose prescribed by Defense Research and Development Organization (DRDO), India. The derivative and modified form was tested through in silico analysis against COVID-19 main protease complex with N3 inhibitor. The derived form of 2-Deoxy-D-glucose was generated by replacing the hydroxy group with a hydrogen atom, and Cypate 2-Deoxy-D-glucose was chosen as a derivative against the COVID-19 main protease complex. A molecular docking approach was adopted to identify the stable and competent form among the modified and derivative forms of 2-Deoxy-D-glucose based on binding energy. By further promoting the stabilized complex, these compounds' toxicity was also scrutinized through ADMET analysis to predict the potential candidate. The current investigation suggested that the modified version of 2-Deoxy-D-glucose was more stable with minimal toxicity against COVID-19 main protease.
Medicine and Pharmacology, Pharmacology and Toxicology
Copyright:
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
,
*
