Electronic, Electro‐Optical, and Absorption Spectra of Zalcitabine and its Binding Affinities with Protein Receptors

ABSTRACT The third generation FDA approved antiretroviral drug, Zalcitabine, also known as dideoxycytidine, is a reverse transcriptase inhibitor which is a nucleoside analog used as a combination regimen in the treatment of HIV/AIDS. By acting as a substrate for HIV reverse transcriptase and being integrated into viral DNA, this active metabolite stops chain elongation. In view of these facts, the present paper investigates the electronic, global reactivity descriptors, electro‐optical, nonlinear optical (NLO), optical activity, and other physico‐chemical aspects of zalcitabine using DFT functionals like B3LYP and ωB97XD with 6–311+G(d,p) basis set in both gas and water mediums. Further, preferred binding sites of the drug with protein receptors have been elucidated by molecular docking simulation. Results have been discussed to understand the drug‐likeness and possible binding locations of the drug with protein receptors accountable for its activity.