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

Abstract

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. Based on ancient medicinal knowledge, we made an attempt through molecular docking analysis to explore different phytochemical compounds against well-recognized viral receptors. 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. 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.