In-Silico Studies of Anti-Viral Activities of Phytochemicals in Berberis Vulgaris Against a Receptor of Chickenpox

The search for novel antiviral agents from natural sources has garnered significant attention due to the limitations and side effects (such as kidney failure, lowering red blood cells and platelets, seizure etc) of current antiviral therapies. Berberis vulgaris, commonly known as barberry, is rich in bioactive phytochemicals, particularly berberine, which have shown promise in inhibiting various pathogens. In this study, we investigate the in-silico antiviral activities of key phytochemicals from Berberis vulgaris against a receptor of the varicella-zoster virus (VZV), the causative agent of chickenpox. We performed molecular docking simulations to predict the binding affinity, interaction profiles, physicochemical and ADMET parameters of these phytochemicals with the VZV receptor protein, aiming to uncover potential inhibitors that could serve as lead compounds for the development of plant based antiviral drugs.The study focused on five selected phytochemicals, berberine, palmatine, quercetin, kaempferol, and caffeic acid, all known for their diverse pharmacological activities and two standard drugs, Acyclovir and valacyclovir. In this work, focus was on berberine. AutoDock Vina, Vina Wizard, and open Babel of PyRx virtual screening software were used for the docking studies. The docking output expressed in binding affinity/energy (kcal/mol) showed that the interaction energy between the protein and the Ligands/drug compounds, and the inhibition constant (Ki) in micromolar (µM) was evaluated to obtain the binding energies, hydrogen bonding interactions, and hydrophobic interactions between the selected compounds and the viral receptor for the phytochemicals and standard drugs. Result obtained revealed that berberine compared favorable well with the two standard drugs with binding affinity -7.4 kalmol-1 for both berberine and acyclovir and 6.0 kcalmol-1 for valacylovir. forming significant interactions with the receptor’s active site, particularly through hydrogen bonds with key amino acid residues. Quercetin and kaempferol also demonstrated promising binding potentials, with high negative binding energies and stable interaction complexes. The analysis further revealed that these phytochemicals not only bind to the receptor but also interfere with key viral processes, such as the attachment and entry of the virus into host cells. Additionally, the compounds displayed favorable pharmacokinetic properties, including good drug-likeness and bioavailability, making them potential candidates for further in-vitro and in-vivo studies. These findings suggest that the phytochemicals from Berberis vulgaris could be developed as antiviral agents against chickenpox, with berberine being the most potent candidate for future drug development.