A methodology for the exploration of clinical suitability of Remdesivir drug to SARS-CoV-2 main protease based on the computational, theoretical analysis pertinent to Gibb's free energy computed from the Molecular Dynamic simulations with OPLS-AA force field at 300 K/atmospheric pressure and the variation of thermodynamic potentials over the entire simulation run of 100 ns. This study emphasized the suitability of Remdesivir drug to SARS-CoV-2 protein and the same is emphasized by the results of global clinical trials. This methodology can be applied for future design, development of more specific repurposed inhibitors for the treatment of SARS-CoV-2 infection.
We propose a unique theoretical methodology because of the global high priority rating to search for the repurposed drugs that outfit clinical suitability to SARS-CoV-2. The approach is based on the exploration of structural analysis, computation of biothermodynamics, interactions and the prediction of entropy sign successively via molecular dynamics. We tested this methodology for Favipiravir/Dolutegravir drugs on the apo form of SARS-CoV-2 main protease. This theoretical exploration not only suggested the presence of strong interactions between (SARS-CoV-2 + Favipiravir/Dolutegravir) but also emphasized the clinical suitability of Favipiravir over Dolutegravir to treat SARS-CoV-2 main protease. The supremacy of Favipiravir over Doultegravir is well supported by the results of global clinical trials on SARS-CoV-2 infection. Thus, this work will pave the way for incremental advancement towards future design and development of more specific inhibitors to treat SARS-CoV-2 infection in humans.
Communicated by Ramaswamy H. Sarma
Background: This randomised, double-blind, prospective research compares the effects of lignocaine with dexmedetomidine on sensory and motor block onset time, intraoperative sedation, tourniquet discomfort, and postoperative analgesia in patients undergoing intravenous regional anaesthetic.
Background: During the administration of general anaesthesia, laryngoscopy and endotracheal intubation must be performed. Just before intubation, succinyl choline is given. Intraocular pressure, heart rate, and blood pressure may all rise as a result of this. Many medications have been tried and utilised to mitigate this stress reaction. Dexmedetomidine is a sedative, anxiolytic, and analgesic since it is an alpha2 adrenergic agonist. Methods: For this study, researchers utilised a randomised, single-blind, placebo-controlled design.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.