Abstract
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•Hydroxychloroquine (HCQ)-azithromycin (AZTH) interaction was investigated.•Density functional theory, DFT, calculations and Molecular docking were used.•The interaction was found to be nonspontaneous.•Docking results: drugs bounded independently on SARS-CoV-2 and human receptors.•Thus, docking results agreed with DFT results.•Combinational administration of AZTH and HCQ is safe for T ~ 37 °C.
In this study, density functional theory (DFT) and docking calculations were systematically performed to study the non-competitive interaction between Hydroxychloroquine (HCQ) and azithromycin (AZTH). The calculated changes in Gibbs free energy and enthalpy (at 310 K) were positive, indicating the non-spontaneous formation of HCQ-AZTH specifically in water media. Docking calculation confirmed the obtained DFT result as evident from the different binding sites of both drugs to the SARS-CoV-2 main protease and human angiotensin-converting enzyme 2 (ACE2) proteins. The HCQ-AZTH structure revealed enhanced electrochemical properties, suggesting the synergy between HCQ and AZTH without affecting their therapeutic efficacy against SARS-CoV-2.