In silico screening for potential inhibitors from the phytocompounds of Carica papaya against Zika virus NS5 protein [version 2; peer review: 1 approved with reservations, 1 not approved]

• Published in: F1000 research Vol. 12; p. 655
• Main Authors: Kumaree, Kishore Krishna, Anthikapalli, Naga Venkata Anusha, Prasansuklab, Anchalee
• Format: Journal Article
• Language: English
• Published: London Faculty of 1000 Ltd 01.01.2023; F1000 Research Ltd
• Subjects: Antiviral activity; Antiviral agents; Antiviral drugs; AutoDoc Vina; Bacterial infections; Binding sites; Carica papaya; Cell culture; Cell lines; Dengue fever; Drug development; Energy; eng; Enzymes; Genomes; Guillain-Barre syndrome; Ligands; Microencephaly; Molecular docking; Neonates; NS5 protein; Papaya; Pharmacokinetics; Phytochemicals; Proteins; Public health; RNA polymerase; Rutin; Toxicity; Violaxanthin; Zika virus; β-Carotene; Zika virus; Papaya; Molecular docking; AutoDoc Vina
• ISSN: 2046-1402; 2046-1402
• DOI: 10.12688/f1000research.134956.2

Background The Zika virus (ZIKV) infection has emerged as a global health threat. The causal reasoning is that Zika infection is linked to the development of microcephaly in newborns and Guillain-Barré syndrome in adults. With no clinically approved antiviral treatment for ZIKV, the need for the development of potential inhibitors against the virus is essential. In this study, we aimed to screen phytochemicals from papaya ( Carica papaya L.) against NS5 protein domains of ZIKV. Methods Approximately 193 phytochemicals from an online database (IMPACT) were subjected to molecular docking using AutoDock Vina against the NS5-MTase protein domain (5WXB) and -RdRp domain (5U04). Results Our results showed that β-sitosterol, carpaine, violaxanthin, pseudocarpaine, Δ7-avenasterols, Rutin, and cis-β-carotene had the highest binding affinity to both protein domains, with β-sitosterol having the most favorable binding energy. Furthermore, ADMET analysis revealed that selected compounds had good pharmacokinetic properties and were nontoxic. Conclusions Our findings suggest that papaya-derived phytochemicals could be potential candidates for developing antiviral drugs against ZIKV. However, further experimental studies using cell lines and in vivo models are needed to validate their efficacy and safety.