DFT and MD investigations of the biomolecules of phenothiazine derivatives: interactions with gold and water molecules and investigations in search of effective drug for SARS-CoV-2

This study applies density functional theory (an electronic-structure method) and molecular dynamics simulations to two phenothiazine derivatives, CYM and PAZ. Electrostatic potential maps marked the ring systems, the oxygen in PAZ and the nitrile group in CYM as sites open to nucleophilic attack, while simulations of each compound bound to angiotensin-converting enzyme 2 (ACE2) indicated a compact, stable complex. Charge density calculations also predicted interaction with a gold dimer and with water, which the authors expect to bear on sensing performance, with the wider aim of finding SARS-CoV-2 drug candidates.