Ab‐Initio Investigation of Didanosine and its Binding Affinity with Protein Receptors: An Anti‐HIV Drug

ABSTRACT A nucleoside reverse transcriptase inhibitor (NRTI), didanosine (ddI) ha anti‐HIV‐1 (human immunodeficiency virus) properties. Phosphorylated didanosine produces active metabolites that vie for integration into viral DNA, making it a first‐generation antiretroviral drug. In this paper, the geometry of didanosine has been optimized by ab‐initio/DFT with B3LYP and ωB97XD functionals using the Gaussian 16 W software package, and results have been visualized on GaussView6.0. Electro‐optical, NLO, global reactivity descriptors and absorption spectra of the chosen compound have been investigated. Further, the SwissDock online server has been used for the docking analysis to search the interacting sites of the ddI with selected protein receptors. The obtained results provide insight into the various molecular properties of didanosine and its propensity for binding to protein receptors.