Transcriptomics, Cheminformatics, and Systems Pharmacology Strategies Unveil the Potential Bioactives to Combat...

Area of Science:

• Computational biology and pharmacology
• Ethnomedicine and drug discovery

Background:

• Coronavirus disease (COVID-19), caused by SARS-CoV-2, remains a global threat due to high transmissibility, viral mutations, and limited therapeutics.
• Rising COVID-19 prevalence despite vaccination necessitates the search for effective global treatments.
• Plant-based medicines offer a promising avenue due to high efficacy and minimal side effects, but identifying suitable candidates is challenging.

Purpose of the Study:

• To uncover multi-targeted mechanisms of COVID-19 using systems pharmacology, transcriptomics, and cheminformatics.
• To screen for potential phytocompounds from ethnobotanical plants as COVID-19 therapeutics.
• To identify a significant medicinal plant and its bioactive compounds for drug development.

Main Methods:

• Systems pharmacology, transcriptomics, and cheminformatics approaches were integrated.
• Differential and co-expression profiling and pathway enrichment analyses were performed on COVID-19 unique genes.
• Pharmacological feature analysis and molecular docking were used to evaluate and identify bioactive compounds.

Main Results:

• Identified 25 phytocompounds from four ethnobotanical plants targeting 30 unique COVID-19 human immune genes.
• Delineated molecular signaling and immune functional regulations associated with COVID-19 via gene expression analyses.
• Determined the potential of identified bioactives as drug candidates and pinpointed a significant medicinal plant.

Conclusions:

• This study presents a holistic approach to identifying potential plant-based COVID-19 therapeutics.
• The identified phytocompounds and medicinal plant require further laboratory and clinical validation for therapeutic efficacy.
• Computational methods provide a powerful strategy for discovering novel drug candidates from traditional medicine.