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

Nael Abutaha; Fahd A Al-Mekhlafi; Mohamed A Wadaan; Ahmed Moustafa Rady; Almohannad A A Baabbad; Mohammed S Al-Khalifa

doi:10.1016/j.sjbs.2023.103611

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

Saudi J Biol Sci. 2023 Apr;30(4):103611. doi: 10.1016/j.sjbs.2023.103611. Epub 2023 Mar 1.

Authors

Nael Abutaha¹, Fahd A Al-Mekhlafi¹, Mohamed A Wadaan¹, Ahmed Moustafa Rady¹, Almohannad A A Baabbad¹, Mohammed S Al-Khalifa¹

Affiliation

¹ Department of Zoology, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia.

Abstract

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 effective therapies for this viral infection. Because of their critical roles in transmission and infection, acetylcholinesterase 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 yamogenin. 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.

Keywords: Culex pipiens; In silico; Insecticide; RVF virus; Toxicity predictions.