Discovery and characterization of selective lipase-inhibiting polyheterocyclic derivatives: a combined in silico and in vitro study
Abstract
Background/aim: Obesity has become a global health crisis with an increasing prevalence, necessitating the search for effective therapies. Schiff base derivatives, known for their broad pharmacological activities, have gained attention as potential antiobesity agents. This study aimed to investigate the lipase inhibitory potential of novel Schiff base derivatives and assess their drug-like properties through in vitro assays and in silico methods. Materials and methods: The lipase inhibitory activity of synthesized Schiff base derivatives was evaluated using in vitro assays, with IC50 values determined for each compound. Additionally, in silico ADMET predictions (absorption, distribution, metabolism, excretion, and toxicity), molecular docking studies, and density functional theory (DFT) calculations were conducted to assess the pharmacokinetic properties and binding potential of the compounds to the lipase active site. Results: The synthesized Schiff base derivatives demonstrated significant lipase inhibitory activity, with IC50 values of 995.74 ± 0.010 μM (6) and 1985.51 ± 0.041 μM (2), comparable to the reference compound quercetin (843.06 ± 0.0007 μM). In silico ADMET analyses revealed that compounds 2 and 6 possess favorable pharmacokinetic properties and exhibit drug-like characteristics. Molecular docking studies showed robust binding interactions between these compounds and the lipase active site, which were further corroborated by DFT calculations that identified…
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