Applications of graph theory: Relationship of molecular connectivity index and atomic molecular connectivity index with anti-HSV activity

Abstract Graph theory was applied to develop a relationship between chemical structure and biological activity. The relationship of two graph invariants — molecular connectivity index (MCI) and topochemical atomic molecular connectivity index (AMCI), with anti-herpes simplex virus (HSV) activity was investigated for a data set consisting of 5-vinylpyrimidine nucleosides (VPN). The values of MCI and AMCI of each analogue in the data set were computed and active ranges were identified. Subsequently, each analogue was assigned a biological activity, which was then compared with the reported anti-HSV-1 activity in cell culture. Prediction accuracy of ∼74% obtained using MCI could be improved to 83% using AMCI.