2-[()-(2-carboxybenzylidene) amino] ethan ammonium-like amino acid zwitterions: crystal structure, functional studies and its molecular dynamic simulation study with drug target receptors.

The novel synthetic amino acid-like zwitterion containing imine bond ionic compound 2-[()-(2-carboxy benzylidene) amino] ethan ammonium salt, CHNO was synthesized. Computational functional characterization is now being used to predict novel compounds. Here, we report on a titled combination that has been crystallizing in orthorhombic space group Pcc2 with  = 4. The zwitterions form centrosymmetric dimers to polymeric supramolecular network via intermolecular N-H O hydrogen bonds between the carboxylate groups and ammonium ion. The components are linked by ionic (N-H-O) and hydrogen bonds (N-H-O), forming a complex three-dimensional supramolecular network. Further, molecular computational docking characterization study was performed with compound against multi-disease drug target biomolecule of anticancer target molecule of HDAC8 (PDB ID 1T69) receptor and antiviral molecular target protease (PDB ID 6LU7) to evaluate the interaction stability, conformational changes and to get insights into the natural dynamics on different timescales in solution. HighlightsThe novel zwitter ionic amino acid compound 2-[()-(2-carboxybenzylidene) amino] ethan ammonium salt, CHNOThe crystal structure determined for this compound illustrates the presence of intermolecular ionic N-H-O and N-H-O hydrogen bonds between the carboxylate groups and ammonium ion, which influence the formation of a complex three-dimensional supramolecular polymeric network.Molecular docking studies helps to understand the conformational stability and interaction stabilityThe novel molecule can be considered for anticancer treatment.