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2021 Volume 12 Issue 2

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


Nibadita Das, Partha Pratim Kalita, Manash Pratim Sarma, Minakshi Bhattacharjee
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 (KJ879461-KJ879492) 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: AIH14833-AIH14864]. 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.


How to cite this article
Vancouver
Das N, Kalita P P, Sarma M P, Bhattacharjee M. Molecular Modeling of HEV Core Protein and Active Compounds from Northeast Folk Medicine. J Biochem Technol. 2021;12(2):12-8. https://doi.org/10.51847/j3XkpgE1XE
APA
Das, N., Kalita, P. P., Sarma, M. P., & Bhattacharjee, M. (2021). Molecular Modeling of HEV Core Protein and Active Compounds from Northeast Folk Medicine. Journal Of Biochemical Technology, 12(2),12-18. https://doi.org/10.51847/j3XkpgE1XE
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JOURNAL OF BIOCHEMICAL TECHNOLOGY
JOURNAL OF BIOCHEMICAL TECHNOLOGY
Journal of Biochemical Technology is a peer reviewed International Journal published by the Sevas Publishing on behalf of the Biochemical Technology Society, a Registered Charity Organization from India

AREA OF INTEREST
AREA OF INTEREST
Areas of high interest, cover new advances in enzymatic and protein mechanims; applied molecular genetics and biotechnology; genomics and proteomics; metabolic; medical, environmental, food and agro biotechnology.

FOCUS AND SCOPE
FOCUS AND SCOPE
Journal Of Biochemical Technology” Provides A Medium For The Rapid Publication Of Full-Length Articles, Mini-Reviews Of New And Emerging Products And Short Communications On All Aspects Of ...

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This journal provides immediate open access to its content on the principle that making research freely available to the public supports a greater global exchange of knowledge. Keywords include, Biochemical Research: Endo/exocytosis, Trafficking, Membrane Biology, Cell Migration, Cell-Matrix Organelle Biogenesis, Cytoskeleton Proteolysis, Cell Death, Cell Cycle, Cancer, Cell Growth/Death, Differentiation, Drug Targets, Gene Therapy, Models of Disease, Proteomics, Stem Cells, Bioenergetics, Mitochondria, Free Radicals, Redox Signaling, Ion Transport/Channels, Oxidative