Molecular Modeling of HEV Core Protein and Active Compounds from Northeast Folk Medicine

Abstract

The main etiological agent, which is considered to cause acute hepatitis is the Hepatitis E virus. Northeast India has a huge reservoir of medicinal plants for treating jaundice using folk medicine (ITK). The current study focuses on model 32 sequences of HEV core protein submitted in GenBank (KJ879461KJ879492) and to evaluate the docking pattern with 10 selected active compounds (Glycyrrhizin, Lignans, Piperine, Wedelolactone, Galactomannan, Zingerone, Cajanin, Catechin, Gallic acid, Vasicinone) which are found in various medicinal plants species. Using Open Babel, the protein sequences, as well as the structures, were first converted to PDB format. The Gene Bank provided these sequences [protein sequence id: AIH14833AIH14864]. The sequences were analyzed by PROTPARAM for chemical compositions and RaptorX for structure. Finally, PASS was applied for toxicity determination and ADME for screening the safety. The Raptor X and PROTPARAM analysis showed stable protein structures of HEV core protein. The analysis categorically showed the composition of C, H, N, O, and S in the studies sequences in a ratio of 108: 171: 35: 36: 1. However, the best results were found in Bhui-amla (Lignans) with the highest docking score of 6944 against sequence ID AIH14838. Lipinski Rule was carried out for all the active compounds and was found to be excellent. The docking score and minimum energy associated show efficient activity of the studied compounds against HEV protein and generates baseline scientific data on the use of folk medicine and the possibility of their commercial utilization.