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Design of new bis-triazolyl structure for identification of inhibitory activity on COVID-19 main protease by molecular docking approach.

ABSTRACT: In the rapidly growing COVID-19 pandemic, designing of new drugs and evaluating their inhibitory action against main targets of corona virus could be an effective strategy to accelerate the drug discovery process and their efficacy towards corona virus disease. Herein, we design new bis-triazolyl probe for an investigation of inhibitory activity towards COVID-19 main protease by Molecular docking approach. The formulated compound has been thoroughly characterized by elemental analysis, NMR (¹H and ¹³C) and complete structure elucidation was achieved via X-ray crystallography. Docking study reveals that newly synthesized compound confers good inhibitory response to COVID-19 main protease as supported by calculated docking score and binding energy. Strong hydrogen bonding and hydrophobic interactions of the newly synthesized compound with several important amino acids of the main protease also helps to explain the potency of the compound to inhibit the main protease. We hope that the present study would help the researcher in the field of Medicinal chemistry and to develop potential drug against the novel corona virus.

SUBMITTER: Singh G

PROVIDER: S-EPMC8563301 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Identification of potential molecules against COVID-19 main protease through structure-guided virtual screening approach.

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