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Background: The south Indian Telugu states will celebrate a new year called 'Ugadi' which is a south Indian traditional festival. The ingredients used in ugadi pachadi have often also been used in food as well as traditional Ayurveda and Siddha medicinal preparations. Coronaviruses (CoVs) are a diverse family of enveloped positive-sense single-stranded RNA viruses which can infect humans and have the potential to cause large-scale outbreaks., Objective: Considering the benefits of ugadi pachadi, we investigated the binding modes of various phytochemical constituents reported from its ingredients against five targets of SARS-CoV-2., Methods: Flexible-ligand docking simulations were achieved through AutoDock version 1.5.6. Following 50ns of molecular dynamics simulation using GROMACS 2018.1 software and binding free energy (ΔG bind ) of the protein-ligand complexes were calculated using the g_mmpbsa tool. ADME prediction was done using Qikprop of Schrodinger., Results: From the molecular docking and MM/PBSA results compound Eriodictin exhibited the highest binding energy when complexed with nucleocapsid N protein (6M3M) (-6.8 kcal/mol, - 82.46 kJ/mol), bound SARS-CoV-2-hACE2 complex (6M0J) (-7.4 kcal/mol, -71.10 kJ/mol) and Mpro (6XR3) (-8.6 kcal/mol, -140.21 kJ/mol). Van der Waal and electrostatic energy terms highly favored total free energy binding., Conclusion: The compounds Eriodictin, Vitexin, Cycloart-3, 24, 27-triol, Agigenin, Mangiferin, Mangiferolic acid, Schaftoside, 27-Hydroxymangiferonic acid, Quercetin, Azadirachtol, Cubebin, Isomangiferin, Isoquercitrin, Malicarpin, Orientin and procyanidin dimer exhibited satisfactory binding energy values when compared with standard molecules. The further iterative optimization of high-ranked compounds following validation by in vitro and in vivo techniques assists in discovering therapeutic anti-SARS-CoV-2 molecules., (Copyright© Bentham Science Publishers; For any queries, please email at epub@benthamscience.net.)

Natural products and their derivatives have traditionally been used as a source of therapeutic agents. Their beneficial properties are due to large varieties in their chemical structures and biochemical actions. The discovery of natural products such as phytoconstituents have crucial role in the development of less toxic and more effective drugs. Phytoconstituents have shown to be beneficial in treating viral diseases such as the previous chikungunya virus, hepatitis C virus, SARS, and MERS viral diseases. Flavonoids, alkaloids, terpenoids, and other group of compounds combat against COVID-19 in several ways like by protease inhibition, spike protein inhibition, Nrf2 inhibition. The accumulation of NRF2 inhibits the development of the SARS-CoV-2 virus and stimulates anti-inflammatory action. The present review highlights the therapeutic importance of compounds isolated from medicinal plants and/or herbs, such as crude extracts of Curcumin I-III, Leptodactylone, Ginsenoside-Rb1, Lycorine, Reserpine, Saikosaponin B2, Cepharanthine, Withanoside V, Gingerol, Piperanine, chromans, flavonoids, Amentoflavone etc. against SARS-CoV-2. Natural products are typically safe, stable, and dependable source for finding drugs to control the current pandemic. Antiviral secondary metabolites many medicinal plants have given ingredients that were isolated. The selected plants based phytoconstituents may potentially be used against viruses’ development on anti-SARS-CoV-2 to offer a reference point in this field. [ABSTRACT FROM AUTHOR]

BACKGROUND: In early 2020, many scientists are rushing to discover novel drugs and vaccines against the coronavirus, and treatments for coronavirus disease 2019 (COVID-19), because, the disease which was named as COVID-19, a life-threatening viral disease affected first in china and quickly spread throughout the world. OBJECTIVE: In the present article, in silico studies have been performed to explore the binding modes of chemical constituents for natural remedies such as pepper, ginger, and garlic against COVID-19 (PDB id-5R82) targeting coronavirus using Schrodinger suit 2019-4. METHODS: The docking studies are performed by Glide module, in silico ADMET screening was performed by qik prop module and binding energy of ligands was calculated using Prime Molecular Mechanics-Generalized Born Surface Area module. RESULTS: From the results, the chemical constituents from pepper like Piperdardiine, Piperanine and from ginger like 8-Gingerol, 10-Gingerol, significantly active against COVID-19 with significant Glide score when compared to currently used drug Hydroxychloroquine (-5.47). The docking results of the compounds exhibited similar mode of interactions with COVID-19, and the residues SER46, MET49, HIE41, GLN189, ARG189, ASP187, MET165, HIE164, THR24, THR25, LEU27, ASN142, and GLY143 play a crucial role in binding with ligands. CONCLUSION: The chemical constituents from pepper such as Piperdardiine, Piperanine, and from ginger like 8-Gingerol, 10-Gingerol are significantly active against COVID-19 which are useful for further development. [ABSTRACT FROM AUTHOR]