Publication: An InSilico Study of Chirality of Benzimidazole Amine Hybrids on The Inhibition Effects on Human Carbonic Anhydrase Isoenzymes and Acetylcholine Esterases
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2022-05-12
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Benzimidazole-hybrid have a unique chemical structure which show tremendous pharmacological activity such as
anti-inflammatory, antiviral, anti-histaminic, antimicrobial [1,2]. Due to their biological and therapeutic activity they
have been studied extensively in recent years. For instance, Richards et.al. showed that the main benzimidazole
structure has good efficacy in treating allergy and asthma [3]. Carbonic anhydrase (CA) regulates the acidity of the
chemical environment in the body and prevents body functions from being damaged. Due to these vital physiological
properties extensive studies have been performed on CA enzymes. Anti-acetylcholineesterases (anti-AChE) are used
as anti-Alzheimer drugs to treat moderate Alzheimer disease because of their enhanced cognitive connectivity
cholinergic neurotransmission in clinic applications. There are many CA and AChE inhibitiors identified and used in
clinic treatments [4].
In this study, efficacy of novel chiral benzimidazole amine hybrids as CA and AChE inhibitors have been studied in
silico and compared with the in vitro results. The binding energies (scoring based) were obtained as negative scores
which proves that all compounds were successfully docked at the active sites of CA isoenzymes and AChE. The
highest binding energies were observed in the case of AChE and these results are in consistent with the experimental
data since all of the compounds have shown very good inhibition activity by means of IC50 values. The ADME
(adsorption, distribution, metabolism and excretion) were also showed that these compounds could be recognised as
drug like potential towards AChE and CA proteins
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TUNÇ T., ABDURRAHMANOĞLU S., GÜNEL A., DEMİREL N., ALIM Z., \"An InSilico Study of Chirality of Benzimidazole Amine Hybrids on The Inhibition Effects on Human Carbonic Anhydrase Isoenzymes and Acetylcholine Esterases\", 2. Computer Aided Drug Design Symposium and Workshop Linking Design , Biology, Chemistry and Medicine, İstanbul, Türkiye, 12 Mayıs 2022