An Efficient and Green Microwave-Assisted Synthesis of Some Novel 1,3,4-Thiadiazinan- ones and their Molecular Docking, Computational and Biological Study Analysis

Abstract

Abstract Among the vast number of structurally diverse alkaloids, 1,3,4-thiadiazinan-5-one and its analogues have also been targeted for the exploitation of modern synthetic techniques, possibly due to their good pharmacological properties. This study aims to synthesize 1,3,4-thiadiazinan-5-one by using an efficient and green reaction of aryl aldehyde, hydrazine substituted derivatives and thioglycolic acid. The synthesized compound’s chemical composition is characterized by the use of data from the elementary analysis, IR, Mass, 1H and13C-NMR spectroscopy. Thiadiazinan-5-one derivatives analogue of the 3D-Crystal Protein Target Structure (PDB ID: 4COF) is conducted using Schrodinger Maestro 12.1 computation approach. The findings show no interaction of the hydrogen bond with 4COF protein based on the compound 2A docking. Overall, these 1A to 3Dcompounds are used in drug design and development studies as a chemical compound synthesis. The compounds 3D, 1B, 2D and 3B can also be considered as anti-epilepsy molecules based on the In-silico study. The descriptors for reactivity have been measured using frontier orbital molecular energy of hardness, electrophilicity index and energy gap.