Potential therapeutic effect of turmeric contents against SARS-CoV-2 compared with experimental COVID-19 therapies: in silico study

Abstract

Inspired by the 'There is no scientific evidence that turmeric prevents COVID-19' statement made by WHO, the protective or therapeutic potential of the compounds in turmeric contents was investigated against COVID-19 with in silico methodology. The drugs used for experimental COVID-19 therapies were included in this study using the same method for comparison with turmeric components. The 30 turmeric compounds and nine drugs were performed in the docking procedure for vital proteins of COVID-19. With evaluations based on docking scores, the Prime MMGBSA binding free energy and protein-ligand interactions were identified in detail. The 100 ns MD simulations were also performed to assess the stability of the ligands at the binding site of the target proteins. The Root Mean Square Deviation (RMSD) is used to obtain the average displacement for a particular frame concerning a reference frame. The results of this study are suggesting that turmeric spice have a potential to inhibit the SARS-CoV-2 vital proteins and can be use a therapeutic or protective agent against SARS-CoV-2 via inhibiting key protein of the SARS-CoV-2 virus. The compound 4, 23 and 6 are the most prominent inhibitor for the main protease, the spike glycoprotein and RNA polymerase of virus, respectively. The MD simulation validated the stability of ligand-protein interactions. The compactness of the complexes was shown using a radius of gyration. ADME properties of featured compounds are in range of 95% drug molecules. It is hoped that the outputs of this study will contribute to the struggle of humanity with COVID-19.

Do fever-relieving Medicines have anti-COVID Activity: an in silico Insight

“…Asymptomatic disease nature, uncontrollable inflammatory response and delayed immunological reactions are typical manifestations of novel coronavirus infection. These manifestations are caused by nonstructural proteins processed by SARS-CoV-2 main proteases [ 3 ], whereas replication and virus–cell interactions are facilitated by RdRp and spike protein [ 1 , 14 ]. Currently, these targets are being exploited for vaccine and drug design and development studies.…”

Evaluation of traditional ayurvedic Kadha for prevention and management of the novel Coronavirus (SARS-CoV-2) using in silico approach

“…A number of Ayurvedic herbs have been used for management of SARS-CoV-2 infection (Shree et al, 2020 ; Tripathi et al, 2020 ). Some of the key Indian herbs such as Ashwagandha, Tulsi, Giloy and Turmeric contain several active phytochemicals which selectively bind with various SARS-CoV-2 vital targets (Chowdhury, 2020 ; Emirik, 2020 ; Kumar et al, 2020 ; Sen et al, 2020 ; Shree et al, 2020 ; Tripathi et al, 2020 ). The phytochemicals from several Indian spices have also shown possible beneficial effect against SARS-CoV-2 (Sen et al, 2020 ).…”

“…The Ministry of AYUSH (Ayurvedic, Yoga and Naturopathy, Unani, Siddha and Homeopathy), Government of India, has recommended the use of Kadha for boosting the immunity and reducing inflammation during COVID-19 crisis (The Ministry of AYUSH 2020). To manage COVID-19 crisis, several Indian Ayurvedic herbs, spices and their active phytochemicals have been explored for their possible prophylactic and therapeutic use against COVID-19 (Chowdhury, 2020 ; Emirik, 2020 ; Kumar et al, 2020 ; Sen et al, 2020 ; Shree et al, 2020 ; Swargiary et al, 2020 ; Tripathi et al, 2020 ).…”

In silico exploration of phytoconstituents from Phyllanthus emblica and Aegle marmelos as potential therapeutics against SARS-CoV-2 RdRp

“…The systems were minimized and equilibrated with the default settings of relaxation with a time step of 2 fs. The OPLS3e force eld was designated to the protein-ligand complex systems [76,60]. The results were analyzed using MD trajectories generated during 100ns simulation as Root Mean Square Deviation (RMSD), Root Mean Square Fluctuation (RMSF), and Protein-Ligand interactions.…”

“…Recent in silico studies on medicinal plants have shown inhibition activity against novel SARS-CoV-2. The potential of turmeric compounds to inhibit the SARS-CoV-2 main protease, spike glycoprotein, and the RNA-dependent RNA polymerase was reported by [60]. Chebulagic Acid, Pedunculagin, Azadirachtin, and Nimbolide, etc.…”