The molecular interplay of known phytochemicals as Culex pipiens and Rift Valley fever virus inhibitors through molecular docking

Infectious diseases transmitted by vectors have claimed millions of lives. The mosquito Culex pipiens is a main vector species of Rift Valley Fever virus (RVFV) transmission. RVFV is an arbovirus that infects both people and animals. No effective vaccine or drugs are available for RVFV. Therefore, it is vital to find effec-tive therapies for this viral infection. Because of their critical roles in transmission and infection, acetyl -cholinesterase 1 (AChE1) of Cx. Pipiens and RVFV glycoproteins, and nucleocapsid proteins are appealing protein targets. To understand intermolecular interactions, computational screening was carried out using molecular docking. More than 50 compounds were tested against different target proteins in the current study. Anabsinthin (-11.1 kcal/mol), zapoterin (-9.4 kcal/mol), porrigenin A (-9.4 kcal/mol), and 3-Acetyl-11-keto-beta-boswellic acid (AKBA) (-9.4 kcal/mol) were the top hit compounds for Cx. Pipiens. Similarly, the top hit compounds for RVFV were zapoterin, porrigenin A, anabsinthin, and yamo-genin. The toxicity of Rofficerone is predicted as fatal (Class II), whereas Yamogenin is safe (Class VI). Further investigations are needed to validate the selected promising candidates against Cx. pipiens and RVFV infection using in-vitro and in-vivo methods.(c) 2023 The Author(s). Published by Elsevier B.V. on behalf of King Saud University. This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/).

Automated summary

Mosquitoes, especially Culex pipiens, play a critical role in transmitting Rift Valley Fever virus (RVFV), which lacks effective vaccines or drugs. Computational screening identified several compounds that showed promising results against Cx. Pipiens and RVFV.