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.
This study focuses on proving the importance of In-Silico drug discovery in treating diseases that do not have a dependable and viable treatment. A disease of concern is Rotavirus; this spherical virus is responsible for causing diarrhoea like infection in infants. But
it is not limited to infants and can occur in adults too. An intensive literature review provided evidence of how the currently available vaccines fail to protect a whole section of the population against this death-causing disease. The current study explores a protein targeted by a ligand
that could be potentially developed as a drug. The protein considered is VP4 which is involved in the pathogenesis of the rotavirus. The ligand considered is 2-{[2-(4-phenyl-3,6-dihydro-1(2H)-pyridinyl) ethyl] amino}-4(3H)-quinazolinone with a chemical formula C21H22N4O
and molecular weight 346.3 Da. The protein’s physiochemical and stereochemical analysis was conducted, followed by the ligand-protein interaction studies, molecular docking, ADMET studies and MD simulation. The docking results show that the above-mentioned molecule has the least binding
affinity value. ADMET studies showed the possibility of the ligand being utilized as an oral drug. On the other hand, MD simulation showed the RMSD value, which reflected the stability of ligand-protein interaction. To conclude, this ligand can be employed to create an anti-rotavirus medication
and, in the future, a treatment.
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