Interacting Cubane Assisted Bi-Cytidine with COVID-19 Main Protease: In Silico Study
Abstract
In silico approach, the quantum chemical computations and molecular docking simulations have been used to investigate the formation of cubane assisted cytidine (B-Cyt) derivative for examining its interactions with the COVID-19 main protease. The obtained results indicated that the new B-Cyt derivative could be stabilized without any imaginary frequency. Its orbital orbital-based electronic properties indicated that the structure could have a better interaction with the target than the singular Cyt ligand. The docking process results approved the trend, in which the value of binding energy was very much favorable regarding the singular models, and the number of interaction amino acids was increased. The idea of forming a Cyt derivative with efficient activity against COVID-19 main protease was approved here, which is very much important for protecting the patients with cancer or HIV against the COVID-19 pandemic.
How strong is the evidence?
Evidence Hub reads this as a simulation / modelling, done in computer models (in silico), not in people. Its evidence level is 5 of 5 (Very low · case / narrative / animal / in vitro / in silico). Case reports, narrative reviews, and animal, cell or computer-model studies give the weakest evidence for human health.
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