A Perspective with in Silico Medicinal and Computational Methods to A New Schiff Base Molecule

Authors : Songül ŞAHİN, Necmi DEGE

Pages : 883-897

Doi:10.35414/akufemubid.1237445

View : 88 | Download : 51

Publication Date : 2023-08-31

Article Type : Research Paper

Abstract :In this study, the synthesis and characterization of a new Schiff base molecule, insert ignore into journalissuearticles values(E);-1-insert ignore into journalissuearticles values(5-nitro-2-insert ignore into journalissuearticles values(piperidin-1-yl); phenyl);-N-insert ignore into journalissuearticles values(4-phenoxyphenyl); methanimine, were aimed. In addition, the molecular surface area, crystalline structure, intermolecular forces, electronic and spectroscopic properties of the molecule were investigated. Docking studies were also performed on the active sites of the main protease insert ignore into journalissuearticles values(Mpro); of SARS-CoV-2, and the docking result was compared with the efficacy of the native ligand N3 inhibitor. The main findings for the title molecule can be summarized as follows: The space group is P-1 and it crystallizes in the triclinic system. The unit cell consists of two monomeric units insert ignore into journalissuearticles values(Z=2);. There are strong electrophilic attack sites in the molecule, but nucleophilic centers have low efficiency. According to the FMO analysis, the title compound is a soft, kinetically and chemically unstable and highly reactive material. The value of the binding free energy calculated by docking experiments insert ignore into journalissuearticles values(-9.28 kcal mol-1); is lower than that of the native inhibitor insert ignore into journalissuearticles values(-7.11 kcal/mol); and thus can be considered as a potential inhibitor candidate for the main protease of SARS-CoV-2.
Keywords : MEP, HOMO LUMO, SARS CoV 2, Schiff bazı