Differential functional theory and molecular docking studies of newly synthesized carbamates

Abstract

Four new carbamates (RZ1–RZ4) were synthesized from different amine moieties through reported methods. The reaction was monitored using thin layer chromatography and characterization was done using m.p., fourier‐transform infrared spectroscopy (FTIR), and X‐ray diffraction (XRD) techniques. Density functional theory (DFT) studies were carried out using Gaussian 09 software to compare the theoretical and practical parameters of the synthesized compounds. Highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) were also drawn to calculate the energy difference between orbitals. In‐vitro enzyme inhibition potential against acetylcholine esterase (AChE), butyrylcholine esterase (BChE), and protease was checked through standard protocols that suggested moderate inhibition against selected enzymes. Docking studies were also carried out, which depicted that these compounds have ability to bind on the active site of AChE and BChE.

Molecular modeling approach for designing of amino‐derived anti‐Alzheimer agents: A computational study

“…A 6‐ 31g basis set was used for C, H, N, and oxygen atoms. The DFT calculations were carried out by using Gaussian 09 software 23,24 …”

Inhibitory potential of nitrogen, oxygen and sulfur containing heterocyclic scaffolds against acetylcholinesterase and butyrylcholinesterase

“…Other important functions of the carbamate group in pharmaceuticals include chemical stability, the ability to enhance permeability across cellular membranes, and participation in serine hydrolase inhibitors to cure asthma and pesticides for pest control. 158 The amino acid sequences of human AChE and BChE are about 89% similar. 159 Surface specicity and gorge sensitivity, as well as the volume of the gorge exposed to entrance inhibitors, are the main differences between AChE and BChE.…”