Interaction of drugs candidates with various SARS-CoV-2 receptors: an in silico study to combat COVID-19

Abstract

The world is currently facing the COVID-19 pandemic caused by the SARS-CoV-2 virus. The pandemic is causing the death of people around the world, and public and social health measures to

In silico study of the interactions of Pilocarpus microphyllus imidazolic alkaloids with the main protease (Mpro) of SARS-CoV-2

“…It is possible to establish a relationship between a molecular docking study carried out by Barros et al [ 49 ], which was relevant when investigating the interaction activity of 24 ligands (based on commercialised drugs), and four SARS-CoV-2 receptors, presenting a M pro with a stable ΔGbind when coupled with the drugs Pemirolast (−5.8 kcal mol −1 ), Benserazide (−4.9 kcal mol −1 ) and Luteolin (−6.1 kcal mol −1 ). The results presented are as important as those of the aforementioned study, since the energy of interaction of the imidazolic alkaloids EPR, EPS, IPS and PS of Jaborandi with M pro ( Table 3 ) were very favourable to the receptor–ligand interaction.…”

“…In the Autodock, the Lamarckian genetic algorithm was used as a research parameter [ 48 ]. The size of the cubic box generated by AutoDocK Vina, in the region of the receptor interaction, was defined as 22.5 Å for each cartesian axis, the number of modes was set to 50, and the exhaustiveness to 24 [ 49 ]. The analysis of molecular docking was concentrated in the lower energy clusters, with the most stable conformation being chosen.…”

<strong>Repurposing of FDA Approved Drugs as COVID-19 Therapeutics: Safety Concerns and Contraindications of Drugs in Clinical Trials</strong>

“…novel drug molecules [8][9][10], repurposing of existing and FDA approved drugs [11][12][13], and design and development of vaccines [14]to treat and prevent the COVID-19. The time required for drug discovery programs to develop, evaluate, and obtain approval for a new potent anti-COVID-19 agent could take more than ten years.…”