A phytochemical-based medication search for the SARS-CoV-2 infection by molecular docking models towards spike glycoproteins and main proteases

Pushkaran, Anju Choorakottayil; En, Prajeesh Nath; Melge, Anu R.; Manohar, P Ram; Mohan, C. Gopi

doi:10.1039/d0ra10458b

Cited by 20 publications

(15 citation statements)

References 57 publications

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“…α4, β5, β6, and α5 form a region named receptor-binding motif (RBM) and it includes most of the residues responsible for receptor binding [ 16 , 19 ]. A variety of inhibitors have been proposed for hindering ACE2-RBD interaction small inhibitors [ 48 ], antibodies [ 49 ], phytochemicals [ 50 ], and FDA-approved drugs [ 51 , 52 ].…”

Section: Resultsmentioning

confidence: 99%

Inhibition of SARS-CoV-2 pathogenesis by potent peptides designed by the mutation of ACE2 binding region

Pourmand

Zareei

Shahlaei

et al. 2022

Computers in Biology and Medicine

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Section: Resultsmentioning

confidence: 99%

Inhibition of SARS-CoV-2 pathogenesis by potent peptides designed by the mutation of ACE2 binding region

Pourmand

Zareei

Shahlaei

et al. 2022

Computers in Biology and Medicine

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“…Afterwards, both the RMSD trajectories equilibrated and followed stable trajectories till the end of simulation. The protein-ligand complexes containing potential phytochemicals suggested by recent in-silico studies [ [59] , [60] , [61] , [62] , [63] , [64] ]⁠ also showed average RMSD values within ∼0.5 nm. The low RMSD values of complexes validated the stability of molecular docking poses.…”

Section: Resultsmentioning

confidence: 85%

Identification of potential plant bioactive as SARS-CoV-2 Spike protein and human ACE2 fusion inhibitors

Singh

Bhardwaj

Sharma

et al. 2021

Computers in Biology and Medicine

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The Spike receptor binding domain (S-RBD) from SARS-CoV-2, a crucial protein for the entrance of the virus into target cells is known to cause infection by binding to a cell surface protein. Hence, reckoning therapeutics for the S-RBD of SARS-CoV-2 may address a significant way to target viral entry into the host cells. Herein, through in-silico approaches (Molecular docking, molecular dynamics (MD) simulations, and end-state thermodynamics), we aimed to screen natural molecules from different plants for their ability against S-RBD of SARS-CoV-2. We prioritized the best interacting molecules (Diacetylcurcumin and Dicaffeoylquinic acid) by analysis of protein-ligand interactions and subjected them for long-term MD simulations. We found that Dicaffeoylquinic acid interacted prominently with essential residues (Lys417, Gln493, Tyr489, Phe456, Tyr473, and Glu484) of S-RBD. These residues are involved in interactions between S-RBD and ACE2 and could inhibit the viral entry into the host cells. The in-silico analyses indicated that Dicaffeoylquinic acid and Diacetylcurcumin might have potential to act as inhibitors of SARS-CoV-2 S-RBD. The present study warrants further in-vitro and in-vivo studies of Dicaffeoylquinic acid and Diacetylcurcumin for validation and acceptance of their inhibitory potential against S-RBD of SARS-CoV-2.

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“…Moreover, these traditional medicin alplantsexhibit multiple mechanisms of action, such as antiviral and immuno modulatory effects, as supported by insilico studies and other mechanistic studies. [58][59][60][61][62] Some of these Indian medicinal plants have already been evaluated in clinical studies around the world against SARS-CoV-2. For instance, Z. officinale and Echinacea intervention reduced symptoms such as coughing, shortness of breath, and muscular pain in suspected COVID-19 outpatients compared to hydroxychloroquine alone.…”

Section: Relevance In the Context Of Covid-19mentioning

confidence: 99%

Antiviral Potential of Indian Medicinal Plants Against Influenza and SARS-CoV: A Systematic Review

Khuntia

Sharma

Wadhawan

et al. 2022

Natural Product Communications

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The COVID-19 pandemic has posed a significant threat to human health due to the lack of drugs that can potentially act against SARS-CoV -2. Also, even after the emergency approval of WHO, the vaccines’ efficacy is still a question, and people are getting reinfections. Previous studies have demonstrated the efficacy of traditional medicinal plants against influenza and SARS coronavirus. The present article aims to review potential phytochemicals from Indian medicinal plants that may be used against SARS-CoV-2. Articles published in the English language between 1992 and 2021 were retrieved from Embase, PubMed, and Google scholar using relevant keywords, and the scientific literature on efficacies of Indian medicinal plants against SARS-CoV and influenza virus were analyzed. The initial search revealed 1304 studies, but, on subsequent screening, 115 eligible studies were reported. Twenty research articles investigating traditional medicinal plant extracts and metabolites against SARS-CoV and influenza A virus in in vitro and in vivo systems satisfied the search criteria. The studies reported that plant extracts and active compounds such as glycyrrhizin, 14-α-lipoyl andrographolide, and curcumin from medicinal plants such as Yashtimadhu ( Glycyrrhiza glabra), Bhunimba ( Andrographis paniculata), and Haridra ( Curcuma longa) are effective against the various phases of the virus life cycle, viz., virus-host cell attachment, viral replication, 3CL protease activity, neuraminidase activity, adsorption and penetration of the virus. As per ancient Indian literature, plants in Ayurveda possess Rasayana (revitalizing) and Jwara hara (antipyretic, anti-inflammatory) properties. This evidence may be used to conduct experimental and clinical trials to study the underlying mechanisms and efficacy of antiviral properties of Indian medicinal plants against SARS-CoV-2.

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A phytochemical-based medication search for the SARS-CoV-2 infection by molecular docking models towards spike glycoproteins and main proteases

Abstract: Identifying best bioactive phytochemicals from different medicinal plants using molecular docking techniques demonstrates a potential pre-clinical compound discovery against SARS-CoV-2 viral infection.

Cited by 20 publications

References 57 publications

Inhibition of SARS-CoV-2 pathogenesis by potent peptides designed by the mutation of ACE2 binding region

Inhibition of SARS-CoV-2 pathogenesis by potent peptides designed by the mutation of ACE2 binding region

Identification of potential plant bioactive as SARS-CoV-2 Spike protein and human ACE2 fusion inhibitors

Antiviral Potential of Indian Medicinal Plants Against Influenza and SARS-CoV: A Systematic Review

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