In Silico Insight into the Inhibitory Effects of Active Antidiabetic Compounds from Medicinal Plants Against SARS-CoV-2 Replication and Posttranslational Modification

(E-pub Ahead of Print)

Author(s): Habibu Tijjani*, Adamu Idris Matinja, Ahmed Olatunde, Maryam Haladu Zangoma, Abubakar Mohammed, Muhammad Akram, Akinwunmi Oluwaseun Adeoye, Hamza Lawal

Journal Name: Coronaviruses
The World's First International Journal Dedicated to Coronaviruses


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Abstract:

Background: The recent reemergence of the coronavirus (COVID-19) caused by the virus severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) has prompted for the search of effective treatments in forms of drugs and vaccines.

Aim: In this regards, we performed an in silico studies of 39 active antidiabetic compounds from medicinal plants to provide insight into their possible inhibitory potentials against SARS-CoV-2 replications and post-translational modifications. Top 12 active antidiabetic compounds with potential for dual inhibition of the replications and post-translational modifications of SARS-CoV-2 were analyzed.

Results: Boswellic acids, celastrol, rutin, sanguinarine, silymarin and withanolides expressed binding energy for 3- chymotrypsin-like protease (3CLpro) (-8.0 to -8.9 Kcal/mol), papain-like protease (PLpro) (-9.1 to -10.2 Kcal/mol) and RNA-dependent RNA polymerase (RdRp) (-8.5 to -9.1 Kcal/mol) which were higher than that of the reference drugs (Lopinavir and Remdesivir) used in this study. Sanguinarine, silymarin and withanolides are most drugable phytochemicals among the other following phytochemicals as they obey the Lipinski’s rule of five analyses. Sanguinarine, silymarin and withanolides express moderately soluble with no hepatotoxicity, while silymarin and withanolides cannot permeate the blood-brain barrier and showed no Salmonella typhimurium reverse mutation assay (AMES) toxicity, unlike sanguinarine from the predictive absorption, distribution, metabolism, elimination, and toxicity (ADMET) studies.

Conclusion: Sanguinarine, silymarin and withanolides could be proposed for further experimental studies for their development as possible phytotherapy for the COVID-19 pandemic.

Keywords: Coronavirus, antidiabetic compounds, SARS-CoV-2, replication, post-translational modification, Phytotherapy

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(E-pub Ahead of Print)
DOI: 10.2174/2666796702666210118154948

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