Cheminformatics Screening of Phytochemicals Targeting Diverse Potential Receptors to Elicit Antiviral Properties

Abstract

Objective: Recently, the COVID-19 (coronavirus disease) pandemic caused by SARSCoV-2 (severe acute respiratory syndrome coronavirus) gave rise to a public health emergency worldwide. Similarly, other viruses like HIV (Human Immunodeficiency Virus)/AIDS (acquired immunodeficiency syndrome), Zika, Ebola, and Influenza and their mutants have called for an urgent need for a Broad-spectrum antiviral drug, inhibiting the infection by targeting the common essential components of different viruses. Methods: Based on ancient medicinal knowledge, we made an attempt through molecular docking analysis to explore different phytochemical compounds against well-recognized viral receptors. Results: A total of 29 phytochemicals were virtually examined against 4 targets essential in the life cycle of viral infection: CD147 (Cluster of Differentiation 147), CD209L (Cluster of Differentiation 209 Lectin), eIF4A (Eukaryotic Initiation Factor 4A), and RdRp (RNA-dependent RNA polymerase). Providentially, Berbamine was identified as the best-hit lead molecule based on binding energies, conventional hydrogen bonding numbers, and non-covalent interactions. It exhibited binding energies as -8.3 kcal/mol with CD147, -8.2 kcal/mol with CD209L, -9.5 kcal/mol with eIF4A, and - 10.5 kcal/mol with RdRp. Additionally, in-silico drug likeliness (Lipinski’s rule) and ADME studies depict high bioavailability and gastrointestinal absorption and follow Lipinski’s rule. Conclusion: The data presented by our study exemplify phytochemicals from the selected plants that could target conserved viral components shared across multiple viruses. Berbamine can be designed as a possible drug to target Broad-Spectrum viruses, limiting the effectiveness of different viruses.