Prediction of anti-HCV activity of thiourea derivatives: QSAR approach

摘要

Abstract In pursuit of more active thioureas as anti-HCV agent, QSAR studies were performed on a series of thioureas to explore the various physico-chemical parameters responsible for their activity against HCV-infected AVa 5 cell. Physico-chemical parameters were calculated using WIN CAChe 6.1. Stepwise multiple linear regression analysis was performed to derive QSAR models which were further evaluated for statistical significance and predictive power by internal and external validation. The selected best QSAR model was having correlation coefficient (R) = 0.902 and cross-validated squared correlation coefficient (Q 2) = 0.734. The developed significant QSAR model indicates that hydrophobicity, dielectric energy, valence connectivity index (order 1), and ionization potential of whole molecule play an important role in anti-HCV activity of thioureas. The hydrophobicity of thioureas was found to have parabolic relation with its anti-HCV activity. The optimum logP value for these anti-HCV compounds was found to be 4.988.