TITLE:
Computational Analysis of Sulfonamide-Based Compounds by Molecular Docking and ADME/T in the Inhibition of Acetylcholinesterase (AChE) in Alzhaimer’s Disease
AUTHORS:
Cássio Costa Lima, Darlisson Slag Neri Silva, Ézio Raul Alves de Sá
KEYWORDS:
Alzheimer, AChE, Sulfonamides, Docking, ADMET
JOURNAL NAME:
Open Access Library Journal,
Vol.9 No.3,
March
31,
2022
ABSTRACT: Alzheimer’s disease is a long-term neurodegenerative disease that degenerates brain cells and causes severe cognitive impairment in humans. Acetylcholinesterase inhibition is a common approach to improve the well-being of AD patients by increasing the duration of acetylcholine in cholinergic synapses. Despite the development of drugs with this utility, none of them is still clinically significant. In this sense, it is sought through studies the development of new drugs, as well as to improve the pharmacological activity of the compounds already used. Six compounds of the sulfonamida’s base (sulfafurazole, sulfadiazine, sulfamethazine, sulfasalazine, sulfamethoxazole and sulfacetamide), already used for the treatment of other pathologies, were investigated by computational methods to know the molecular docking and analysis of absorption, distribution, metabolism and excretion (ADME). The results showed that these compounds presented a good interaction in relation to acetylcholinesterase (AChE) and a relative affinity to the inhibition sites of the enzyme. The in sílico study showed that these drugs have a good human intestinal absorption, besides not being toxic, carcinogenic, mutagenic and neither have inhibitory capacity of cytochrome P (CYP).