Current insights and future perspectives of In silico molecular docking in dengue virus proteins inhibition: A review

Abstract

Current insights and future perspectives of In silico molecular docking in dengue virus proteins inhibition: A review K. Dass a,*, N. Prakash b, P. Manogar c, R. Murugesan a a Department of Zoology, Annai Vailankanni Arts and Science College, Thanjavur (Affiliated to Bharathidasan University, Tiruchirappalli), Tamil Nadu, India b Department of Chemistry, Annai Vailankanni Arts and Science College, Thanjavur (Affiliated to Bharathidasan University, Tiruchirappalli), Tamil Nadu, India c Department of Botany, Annai Vailankanni Arts and Science College, Thanjavur (Affiliated to Bharathidasan University, Tiruchirappalli), Tamil Nadu, India A R T I C L E I N F O Handling Editor: A Angelo Azzi Keywords: Mosquito diseases Aedes Molecular docking Drug discovery Dengue proteins A B S T R A C T Mosquito-borne diseases such as dengue, yellow fever, chikungunya, Zika, malaria, Japanese encephalitis, West Nile fever, and elephantiasis pose significant public health threats globally. Dengue virus (DENV), transmitted primarily by Aedes mosquitoes, infects millions annually, particularly in tropical and subtropical regions. The virus, belonging to the Flaviviridae family, comprises four serotypes (DENV-I to DENV-IV) with distinct structural and non-structural proteins. Transmission occurs through mosquito bites, predominantly by Aedes aegypti and Aedes albopictus. In 2022, India reported 223,251 dengue cases with 308 fatalities, underscoring the urgent need for effective control strategies beyond synthetic drugs due to their costs and adverse effects. Plant-derived compounds have emerged as promising alternatives due to their biological origin, safety profile, and diverse pharmacological activities, including antiviral properties. This review focuses on the application of molecular docking techniques to evaluate the interaction between plant-derived phytochemicals and key dengue viral proteins, particularly NS1, NS2A, NS2B, NS3, NS4A, NS4B, and NS5. Phytochemicals such as apigenin, hesperidin, kaempferol, and myricetin demonstrated significant binding affinity and potential inhibition of crucial viral enzymes, highlighting their therapeutic promise. Studies on compounds from medicinal plants like Tanacetum parthenium, Silybum marianum, Cyamopsis tetragonoloba, and Astragalus spp. further support the efficacy of plant-based therapies against dengue. The findings underscore the potential of phytochemicals to inhibit viral replication and protein activity, offering a novel avenue for developing antiviral treatments. Molecular docking simulations provided insights into the molecular interactions between phytochemicals and viral proteins, guiding future research and drug development efforts. This comprehensive review consolidates current knowledge on plant-based antivirals against dengue, emphasizing their role in integrated vector management and public health strategies.