Estimation of the inhibition of flu-virus by benzimidazoles using Wiener index
Rashmi Bhangadia, Padmakar V. Khadikar, Jyoti Agrawal · INDIAN JOURNAL OF CHEMISTRY- SECTION A · 1999
The role of Wiener ind ex in estimating inhibition of nu- viru s by benzimidazoles is described . Excellent co rrelation is obtained between values of Wiener ind ex and the inhibition co nstant s of so me benzimidazoles as indicat ed by the regress ion analysis of th e data. The approach is illustrated on a se lection of bcnzimidazo les for hi ch th e inhibition co nstants are known. Tamm and coworkers I have demonstrated the inhibition potential of benzimidazoles for flu-virus . They have shown that the nitroge ns and substitution at th e 2-position of th e benzimidazoles play an important role in the bi o logical activity and that the mol ec ule s fall int o two groupin gs depending on whether or not th e mo lecul e is substituted at th e 2position l,2 . In view of thi s the present in vestigation is undertak en to find whether or not th e bi ologica l activity fall s according to the two groupings of benzimidazoles and/or we can use an approp ri ate topological ind ex which unites th e two gro upings. The topo lo gical structures of va ri ous benzimi dazoles investigated by us ca n be conveniently characterized by means of appropriate topological indi ces (T is). Tis are graph-theoretical invariants wh ich are derived fro m the chemical graph s of mo lec ul ar speci es 4 ,5 . They refl ect th e underl yi ng spec ie s topology by takin g into account the adjacency re lati onships for each of th e atom s within the 1l1 0 lec ul e 6 Ti s are well kn own to provide a conve ni ent means of correlating and predi ct in g a very wide range of molecular behav iour 4 , and a broad spa n