A QSAR study on some series of anti-hepatitis B virus (HBV) agents

Abstract

A quantitative structure­activity relationship (QSAR) study has been made on some series of anti­hepatitis B virus (HBV) agents, namely, a series of novel bis(L­amino acid) ester prodrugs of 9­[2­­(phosphonomethoxy)ethyl]adenine, a similar series of compounds comprising of 2­ amino­6­arylthio­9­[2­(phosphonoethoxy)ethyl] purine bis(2,2,2­ trifluoroethyl) esters, and a series of 1­isopropylsulfonyl­2­amine benzimidazoles. In each case significant correlations are found between the anti­HBV potencies and some physicochemical and steric properties of the compounds, indicating that for the first two series the activity is controlled by the hydrophobic and the bulk properties of the molecules and, for the third series, the steric and hydrogen bonding properties of compounds are crucial for their anti­HBV potency.

In silico Molecular Docking and Design of Anti-Hepatitis B Drugs

“…It suggested that for enhancing activity of drug, particular descriptors have to be maximized. Although many QSAR studies have been carried out previously on several anti HBV compounds but the current study, on the antiviral activity of these compounds against Hepatitis B, is unique in nature [16]. This kind of computational approach will help in adding up a new antiviral agent in the list, extracted from the existing drugs.…”

“…Along with providing guidelines for the drug design, QSAR also sheds light on the mechanisms of drug-receptor interactions, which further assist to the rationalization of drug development. We, therefore, present here a QSAR study selected anti HBV compounds [16]. Different software such as ChemDraw [17], HyperChem [18], AutoDock [13] and VMD [14] were selected and used to get the results.…”

Computational Studies and Molecular Dynamic Simulation to Design Lead Compounds for Hepatitis B Virus

“…org).9 A set of standard ligands ( Table 1) that inhibit the replication of the viral core protein were taken from the literature. 10 The ligands docked onto the active site of HBV core protein using Autodock 4.2,11 Autodock vina12 and Plats program. 13 The best ligand result that be continued to molecular dynamic simulation by Amber 14.14…”

“…10 The docking set consist derivates of bis (L-amino acid) ester prodrugs of 9-[2-(phosphonomethoxy)ethyl] adenine (PMEA), Lamivudine and Adefovir dipivoxil with IC 50 value. To validate the simulation model, that compounds ware used as a test set (see Table 1).…”

AVCpred: an integrated web server for prediction and design of antiviral compounds

“…For example, ChEMBL, PubChem—a database of molecules and their activities, ZINC—database of commercial compounds for virtual screening, and DrugBank—a knowledgebase for drugs and drug targets . In addition, there are a few QSAR studies targeting specific viral proteins . However, till date there is no web server/software, which can regressively predict the percentage inhibition value of a compound against different human viruses under a single platform.…”