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. 2021 Mar;32(1):29-37.
doi: 10.1007/s13337-020-00643-6. Epub 2021 Jan 28.

In silico virtual screening-based study of nutraceuticals predicts the therapeutic potentials of folic acid and its derivatives against COVID-19

Vipul Kumar  1 , Sudhakar Kancharla  2 , Manoj Kumar Jena  1
Affiliations

In silico virtual screening-based study of nutraceuticals predicts the therapeutic potentials of folic acid and its derivatives against COVID-19

Vipul Kumar et al. Virusdisease. 2021 Mar.

Abstract

The recent outbreak of the novel coronavirus (SARS-CoV-2) in the Wuhan province of China has taken millions of lives worldwide. In this pandemic situation and absence of known drugs and vaccines against novel coronavirus disease (COVID-19), there is an urgent need for the repurposing of the existing drugs against it. So, here we have examined a safe and cheap alternative against this virus by screening hundreds of nutraceuticals compounds against known therapeutic targets of SARS-COV-2 by molecular docking. The virtual screening results were then analyzed for binding energy and interactive residues and compared with some already known hits in the best binding pose. All these analyses of this study strongly predicted the potential of Folic acid and its derivates like Tetrahydrofolic acid and 5-methyl tetrahydrofolic acid against SARS-COV-2. The strong and stable binding affinity of this water-soluble vitamin and its derivatives against the SARS-COV-2, indicating that they could be valuable drugs against the management of this COVID-19 pandemic. This study could serve as the starting point for further investigation of these molecules through in vitro and in vivo assays.

Keywords: COVID-19; Folic acid; Molecular docking; Nutraceuticals; SARS-CoV-2.

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Figures

Fig. 1
Fig. 1
Interaction of nutraceuticals with Receptor Binding Domain (RBD) of Spike protein and ACE2 receptor and Papain like protease (PLPro). a Arbidol interactions with S protein-ACE-2 complex in the best docked pose. b Folic acid interactions in the docked complex of S protein-ACE2. c GRL0617-PLPro. d 5-Methyltetrahydrofolic acid-PLPro
Fig. 2
Fig. 2
Interactions of nutraceuticals with SARS-CoV-2 Main protease (Mpro) and Nsp15. a Pimozide-Mpro. b Magnesium Ascorbate-Mpro. c Glisoxepide-Nsp15. d Nicotinamide adenine dinucleotide-Nsp15
See this image and copyright information in PMC

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