Investigation of bond orientational order of new Schiff base and theoretical study on Covid-19 activity: A molecular dynamics based on DFT and molecular docking analysis

Abstract

2-(2-(3-hydroxy-4-methoxyphenyl)ethylidene)hydrazinecarbothioamide (HMHT) and 2-(2-(4-ethoxy-3-methoxyphenyl)ethylidene)hydrazinecarbothioamide (EMHT) compounds were synthesized and characterized. Some physical properties of HMHT and EMHT with increasing of temperature were determined by molecular dynamics (MD) simulations based on density functional theory (DFT). The local structure characterization of the HMHT molecule at different rotation angles were analysed the bond orientational order parameters. Results showed that EMHT becomes unstable compared to HMHT towards the end of the simulation. Finally, the effectiveness of compounds on Covid19 was theoretically tested on 6-NUR protein and protein binding detected in docking studies.