In Silico modeling and docking study of potential helicase (nonstructural proteins) inhibitors of novel coronavirus 2019 (severe acute respiratory syndrome coronavirus 2)

Background: Currently, the helicase enzyme of novel severe acute respiratory syndrome coronavirus 2019 has been proposed as a potential drug target. This work envisages predicting the three dimensional (3D) structure of helicase (nonstructural protein 13) and screen for the novel inhibitor molecules. Methods: For this purpose, the sequence information of helicase enzyme was obtained from NCBI, and 3D model was predicted using I TASSER server followed by model validation. The helicase enzyme sequence was then used to search for the potential inhibitors in the Drug Bank database. The search resulted eight numbers of probable drug molecules against the receptor. To confirm the binding affinity of the drug molecules, further molecular docking study was conducted using AutoDock Vina software. Results: From the docking result, it was obtained that, among all eight numbers, only the molecule remdesivir shows more binding affinity to the nucleoside triphosphate binding site of helicase enzyme and further confirmed by analysis of amino acid interaction profile. Conclusion: In the present study, it was predicted that, the drug molecule remdesivir can be suitably used as a helicase inhibitor in case of novel severe acute respiratory syndrome coronavirus 2019.