Journal of Computational Methods in Molecular Design

Abstract

Computational Chemistry Calculation on Stavudine (D4T) and Its Derivatives Activity to predict a new compound with best drug potency

Author(s): Falah Shareef Abed Suhail

Activity of stavudine and its derivatives as an anti-HIV drug were quantitatively analyzed in terms of molecular structure properties and topological Properties (Log s, Connolly Accessible Area, k_Pgas, Sum of Degrees, Sum of Valence Degrees and Shape Attribute). by regression analysis using GAMESS software, approximation quantum mechanical PM3 method and then a model quantitative structure activity relationships (QSARs) is obtained for each parameter from physicochemical properties in a general equation:-

Log 1/ic₅₀ = -13.99562 + 0.008565888 (logs) + 0.00213801 (Connolly Accessible Area) + 0.806128614 (Henry's Law Constant) + 0.158223372(Sum of Valence Degrees) - 0.2776682 (Sum of Degrees) + 0.339053908 (Shape Attribute)

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