(E)-N X-Ray, DFT, ADMET, Boiled-Egg Model, Druggability, Bioavailabilty, and Human Cyclophilin D (CypD) Inhibitory Activity

Abstract

This study reports synthesizing a new Schiff base compound and investigating its physical, chemical, and biological properties. And in this context, computational and some experimental methods have been used. The report is mainly composed of crystallographic structure identification, DFT calculations (NLO, HOMO-LUMO or FMOs, MEP, FTIR), intermolecular interactions (Hirshfeld surface, fingerprint analysis, non-covalent interactions), in silico biological evaluations (druggability, drug-likeness, bioavailability, ADME and toxicity, GI absorption and BBB penetration), and molecular docking studies. The calculations have been done using Gaussian, WinGx, Crystal Explorer, Mercury, SwissADME, ADMETlab, Pro-Tox II, AutoDock software, or tools. From the whole analyses, the following evaluations are uncovered about the title molecule . It has monoclinic crystal system and P21/n space group, and include four molecules in the unit cell . It is a soft, biological and chemical active molecule, and the intramolecular charge transfer is easy .There are no effective electrophilic positions, but it has nucleophilic centers . Hydrogen bonds and the other secondary interactions have been established in the supramolecular self-assembly . The drug-likeness score is good and there are no violations regarding the known rules such as Lipinski, Ghose, Veber, Egan, Muegge . The bioavailability score is also good and there is no violation from the accepted domain regions . It was found that the compound shows mutagenic toxicity among the many toxicity parameters . It can be human Cyclophilin D inhibitor candidate because it has some interactions with the known inhibitor (CsA)-structure (CypD) complex interactions. . The binding energy for the title molecule-CypD complex has been computed as -7.54 kcal/mol. (C) 2021 Elsevier B.V. All rights reserved.