Biological and Medicinal Chemistry

Extensive Exploration of Ayurvedic Herbs to Prioritize Anti-Viral Drugs Alike Phytochemicals Against SARS-CoV-2 Using Network Pharmacology



The novel coronavirus disease (COVID-19), which emerged in Wuhan, China, is continuously spreading worldwide, creating a huge burden on public health and economy. Currently, no specific vaccine or drug exists against SARS-CoV-2 virus, the causative agent of COVID-19. Ayurveda, the oldest healing-schema of Traditional Indian Medicinal (TIM) system, is considered as a promising CAM therapy to combat various diseases and disorders. To explore the regulatory mechanisms of 7,258 Ayurvedic herbs (AHs) against SARS-CoV-2, in this study, multi-targeting and synergistic actions of the constituent 34,472 phytochemicals (APCs) are investigated using a comprehensive approach comprising of network-pharmacology and molecular docking. By evaluating 292 APCs having high-level of similarity with anti-viral drugs in DrugBank for their binding affinity against 24 SARS-CoV-2 proteins, we develop and analyze a high confidence “Bi-regulatory network” of 115 APCs having ability to regulate protein targets in both virus and its host human-system. Immunomodulatory prospects of the antiviral drugs alike potentially effective phytochemicals (PEPs) are presented as a special case study, highlighting the importance of 6 AHs (Zea mays, Cucurbita maxima, Pisum sativum, Thlaspi arvense, Calophyllum inophyllum, Ziziphus jujuba) in eliciting the antiviral immunity at initial stages of infection. The mechanistic actions of PEPs against cardiovascular complications, diabetes mellitus and hypertension are also investigated to address the regulatory potential of Ayurvedic herbs in dealing with COVID-19 associated comorbidities. The study further reports 12 PEPs as promising source of COVID-19 comorbidity regulators.


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Supplementary material

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NC VS COVID-19 Supplementary