The efficacy of flavonoids for the inhibition of measles: a computational study

Measles is a predominant cause of mortality among children in nations all over the world. The disease is caused by a negative-strand RNA virus called the measles virus. It uses receptors to invade cells and later establish infection namely the signaling lymphocyte activation molecule f1 (SLAMF1) and nectin-4 expressed in the lung epithelium. To date, there is no specific drug for the treatment of measles. Thus, this study investigated twenty (20) bioactive flavonoids as potential drug candidates for measles treatment. Among the twenty ligands, eight (8) passed the widely acceptedLipinski’s rule of five and good oral bioavailability via SwissADME study. Optimization of these ligands was achieved using Spartan’14v.114 Software to generate molecular descriptors to ascertain their bio-reactivity. These ligands were further docked against the hemagglutinin protein (PDB ID: 2ZB5) using PyRx and Biovia Discovery Studio to evaluate protein–ligand binding interactions at the protein's active site. Six ligands had better docking scores than the standard drug, Ribavirin. However, Quercetin 3-sulfate was the best ligands among them with binding affinity, − 8.9 kcal/mol while Quercetin 3-caprylate, − 6.7 kcal/mol with the worst binding affinity. The majoramino acids residues found in the Quercetin-3-sulfate are SER:353, SER A: 352, SER:512, SER:3512, PRO:457, GLN A: 567 through conventional hydrogen bond, carbon-hydrogen bond and Pi-Alkyl bonds. In contrast, the standard drug, Ribavirin interacted via these amino acids ASN A: 286, ILE A: 219 and ARG A: 355 via conventional hydrogen bond. The molecular dynamic study revealed a more stable Quercetin 3-sulfate-protein complex compared to Ribavirin-protein complex. Therefore, Quercetin 3-sulfate could serve as a potential anti-measles drug.