Abstract
Current drug discovery involves finding leading drug candidates for further development. New scientific approaches include molecular docking, ADMET studies, and molecular dynamic simulation to determine targets and lead compounds. Hepatitis B is a disease of concern that is a life-threatening liver infection. The protein considered for the study was HBx. The hepatitis B X-interacting protein crystal structure was obtained from the PDB database (PDB ID-3MSH). Twenty ligands were chosen from the PubChem database for further in silico studies. The present study focused on in silico molecular docking studies using iGEMDOCK. The triethylene glycol monoethyl ether derivative showed an optimum binding affinity with the molecular target HBx, with a high negative affinity binding energy of −59.02 kcal/mol. Lipinski’s rule of five, Veber, and Ghose were followed in subsequent ADMET studies. Molecular dynamic simulation was performed to confirm the docking studies and to analyze the stability of the structure. In these respects, the triethylene glycol monoethyl ether derivative may be a promising molecule to prepare future hepatitis B drug candidates. Substantial research effort to find a promising drug for hepatitis B is warranted in the future.
Highlights
The Schrödinger tool was used to analyze the parameters of MD trajectories, including: root mean square deviation (RMSD), root mean square fluctuation (RMSF), radius of gyration (RG), number of intermolecular hydrogen bonds, solvent accessible surface areas (SASA), and the B-factor [24]
The virtual screening procedure of iGEMDOCK consisted of four main steps which were: setting population size = 200, generations = 70, number of solutions = 2, and default setting = standard docking
According to the ADME and drug-like properties of the molecules shown above, the molecules are highly bioavailable in the gastrointestinal tract, but not permeable through the blood-brain barrier (BBB)
Summary
Of the four mRNAs generated from cccDNA by the host RNA polymerase 2, the 0.7 kb mRNA encodes the HBV X protein [1] It has fascinating properties because it is required for HBV infection in the human liver that expresses the 17-kD HBx protein [2]. Can occur through sexual contact, needle sharing, syringe sharing, or from mother-toChronic hepatitis B virus infection, which accounts for 55% of liver cancer cases globally, baby [3]. In the ranking of the most common worldwide, hepatocellular carcinoma (HCC) stands fifth, and liver cancer stands third. To bridge the gap between previous and plays a significant role in HCC development. Cirrhosis and hepatocellular carcinoma are common complications tions associated with chronic hepatitis B in untreated adults. Oxidative stress, and migration are all factors that it regulates [10]
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