Siberian Federal University

Modification of the hydroxyl (–OH) group of thymidine by acylation may cause changes in the antimicrobial and anticancer properties of thymidine which is investigated in this study. The current study is concentrated towards the in silico computational study of different in silico and bioactivity investigations. We relate the optimization of thymidine and its acylated analogs by applying density functional theory (DFT) with B 3LYP/3–21G level theory to demonstrate their thermal, frontier molecular orbital, the density of states (DOS) and molecular electrostatic potential (MESP) properties. All the analogs were found with enriched score than their parent atom which indicates the theoretical stability of these compounds. To deeply realize these observations molecular docking studies have been performed against human PARP1 (E.coli-BL21, PDB: 4ZZZ) and remarkable binding energies and non-covalent interactions were observed. Bioactivity data exhibited that compounds consisted of standard values in predicted cases. Moreover, toxicity data showed a safer level of the score for all studied thymidine analogs. This work demonstrates that potential thymidine analogs bind to bacterial pathogens for circumventing their activities and opens avenues for the development of newer drug candidates that can target bacterial and fungal pathogens