Global multi-omics and systems pharmacological strategy unravel the multi-targeted therapeutic potential of natural bioactive molecules against COVID-19: An in silico approach

Abstract

Understanding the immunological behavior of COVID-19 cases at molecular level is essential for therapeutic development. In this study, multi-omics and systems pharmacology analyses were performed to unravel the multi-targeted mechanisms of novel bioactives to combat COVID-19. Immuno-transcriptomic dataset of healthy controls and COVID-19 cases was retrieved from ArrayExpress. Phytocompounds from ethnobotanical plants were collected from PubChem. Differentially expressed 98 immune genes associated with COVID-19 were derived through NetworkAnalyst 3.0. Among 259 plant derived compounds, 154 compounds were targeting 13 COVID-19 immune genes involved in diverse signaling pathways. In addition, pharmacological properties of these phytocompounds were compared with COVID-19 drugs prescribed by WHO, and 25 novel phytocompounds were found to be more efficient with higher bioactive scores. The current study unravels the virogenomic signatures which can serve as therapeutic targets and identified phytocompounds with anti-COVID-19 efficacy. However, further experimental validation is essential to bring out these molecules as commercial drug candidates.

Network pharmacology, molecular docking integrated surface plasmon resonance technology reveals the mechanism of Toujie Quwen Granules against coronavirus disease 2019 pneumonia

“…IL-6 plays an important role in the immunopathogenesis of COVID-19 and is supported by data from a range of studies reporting increased serum concentrations of this cytokine, foremost in the severe cases ( Nasonov and Samsonov, 2020 ). MAPK signaling pathway involves a wide range of cellular functions like cell proliferation, differentiation and survival, which plays crucial roles in coronavirus propagation ( Muthuramalingam et al., 2020 ). The TNF receptors are the crucial players involved in apoptosis and inflammation.…”

Promising phytochemicals of traditional Indian herbal steam inhalation therapy to combat COVID-19 – An in silico study

“…The phytochemical constituents of these plants have been well studied and documented in a plethora of earlier reports through mass spectrometry ( Singh et al, 1999 ; Gonzalez-Burgos et al, 2018 ; Jha et al, 2012 ). In a similar fashion, several studies in the recent past have envisaged compounds from natural resources especially from plants against SARS-CoV-2 drug targets viz., ACE-2 and spike proteins ( Alagu Lakshmi et al, 2020 ; Alexpandi et al, 2020 ; Gyebi et al, 2020 ; Joshi et al, 2020 ; Muthuramalingam et al, 2020 ; Thuy et al, 2020 ; Ton et al, 2020 ;). Therefore, in the current investigation, these phyto-ligands were analysed for their inhibiting ability against M pro , ACE-2, S-protein and RdRp through in silico approach.…”

ACE2 Interaction Networks in COVID-19: A Physiological Framework for Prediction of Outcome in Patients with Cardiovascular Risk Factors

“…To improve the identification and prioritization of genes associated with complex diseases, some works have begun to integrate PPI networks with information derived from other omics data, which have contributed to a better understanding of gene functions, interactions, and pathways [ 25 , 43 , 44 ]. The integration of PPI networks and gene expression data has also improved disease classification and identification of disease-specific deregulated pathways in COVID19 [ 45 , 46 , 47 ].…”