MD, DFT Investigations and Inhibition of the Novel SARS- CoV-2 Mainprotease in Three Cocrystals of Hydrochloro- thiazide

In crystal engineering and medicinal chemistry, cocrystals have enormous applications. Hydrochlorothiazide (HTZ) is found to form with picolinic acid (HCP1), pyrazinamide (HPP2) isonicotinic (HIP3). order predict energy properties model potential charge transfer between cocrystal constituents, FMOs energies are used. The frontier molecular orbital analysis reveals the cocrystal’s chemical reactivity bioactivity. MEP displays different reactive surfaces in cocrystals, which very important when deciding on biological activities. HCP1, HPP2 HIP3 intermolecular interactions, most of bonds atoms covalent some intramolecular interactions strong ionic or weak ionic. non-covalent identical patterns character title molecules supported by ELF LOL. From MD simulation, complex structure formed compound Mpro was more stable lower RMSD values than HCP1 HPP2. ligands at SARS-Cov-2 possible binding sites.