ISSN print edition: 0366-6352 ISSN electronic edition: 1336-9075 Registr. No.: MK SR 9/7 Published monthly

Topochemical models for anti-HIV activity of 1-alkoxy-5-alkyl-6-(arylthio)uracils

S. Bajaj and A. K. Madan

SV College of Pharmacy, Ram Nagar (Banur), 140 601, India

E-mail: madan_ak@yahoo.com

Received: 11 June 2006  Revised: 20 October 2006  Accepted: 23 October 2006

Abstract: Relationship between topochemical indices and anti-HIV-1 (HTLV-III) inhibitory activity of 1-alkoxy-5-alkyl-6-(arylthio)uracils has been studied. Superadjacency, an adjacency-cum-distance-based, topochemical index and Wiener’s, a distance-based, topochemical index were calculated for a set of 36 1-alkoxy-5-alkyl-6-(arylthio)uracils. Resulting data were analyzed and suitable models were developed after identification of the active ranges. Subsequently, a biological activity was assigned to each of the compounds using these models and compared with the reported anti-HIV-1 activity. High accuracy of prediction was observed using these models. Statistical analysis revealed significance of the proposed models as well as a lack of correlation between the topochemical indices employed for the chosen data set.

Keywords: superadjacency topochemical index - Wiener’s topochemical index - 1-alkoxy-5-alkyl-6-(arylthio)uracils - topochemical models - anti-HIV agents - AIDS - topological index

Full paper is available at www.springerlink.com.

DOI: 10.2478/s11696-007-0009-4

Chemical Papers 61 (2) 127–132 (2007)