Abstract
Mosquito-borne infections are a global health threat. Different species of mosquitoes transmit viruses and cause several human diseases. In this study, in silico molecular docking of 23 phytochemicals of Phoenix dactyliferawas performed to look for potential hits that bind effectively at the active site of different protein targets of the dengue virus (2FOM, 3U1I, and 2BMF) and Aedes aegypti mosquito (1YIY, 1PZ4 and 3UQI). The docking results of coumestrol to 2FOM resulted in four hydrogen bonds and ten hydrophobic interactions with binding energy of −9.5 kcal/mol. Similarly, the docking simulation of 2FOM to pinoresinol formed seven covalent bonds resulting in − 9.5 kcal/ mol energy. There were also two hydrophobic (THR289 and THR450) and one π-cation (LYS515) interactions with amino acid residues. Similarly, isofucosterol exhibited the best binding conformations with the lowest binding energy values with the two target proteins 1YIY and 1PZ4 of Ae.egyptia. The docking simulation of 1YIY to isofucosterol resulted in one hydrogen bond with binding energies of – 10.3 kcal/mol and 16 hydrophobic interactions with different amino acid residues. A similar observation of target protein 1PZ4 was noted in isofucosterol resulting in −9.7 kcal/mol energy. From the docking studies reported in this paper, promising candidates can be further optimized and studied in vitro.