β-sitosterol, A Potential Enzyme Inhibitor Molecule From Nepeta Species: In vitro and In silico Approaches

Objective: In the literature, β-sitosterol (BS), one of the primary phytosterol components found in plant-based dietary sources, has been reported to exhibit antidiabetic, antimicrobial, enzyme-inhibiting, anti-inflammatory, antioxidant, trypanocidal, anticancer, and antinociceptive effects.Therefore, in our present study, we aimed to isolate BS from the genus Nepeta (N.trachonitica, N. aristata, N. italica, N. baytopii, and N. stenantha) using column chromatography (silica gel) and to elucidate BS using chromatographic methods (NMR and MS).Methods: Detailed studies (in vitro and in silico) were conducted on metabolic enzymes (carbonic anhydrase, tyrosinase, α-amylase, urease, α-glucosidase, and lipase) of BS, isolated as the main component from five different Nepeta species, and statistically compared with standard drugs. Results:It was observed that BS had effective inhibitory effects when compared with standard drugs in inhibiting urease (IC 50 , 21.60±0.01μM) and tyrosinase (IC 50 , 6.60±0.02μM).In kinetic studies, BS was found to have an effective inhibitory capacity on α-glucosidase with an inhibitory constant of 25.67 µM.BS was found to have a high binding affinity with tyrosinase in molecular docking.In addition, the complex of tyrosinase and BS, which had not undergone molecular dynamics simulation ÖZ Amaç: Literatürde, bitki bazlı besin kaynaklarının temel fitosterol bileşenlerinden biri olan β-sitosterolün (BS), antidiyabetik, antimikrobiyal, enzim inhibitörü, antienflamatuvar, antioksidan, tripanosidal, antikanser ve antinosiseptif etkilere sahip olduğu bildirilmiştir.Bu nedenle, mevcut çalışmamızda BS, Nepeta cinsinden (N.trachonitica, N. aristata, N. italica, N. baytopii ve N. stenantha) kolon kromatografisi (silika jel) kullanılarak izole edilmesi ve BS'nin kromatografik yöntemler (NMR ve MS) kullanılarak aydınlatılması amaçlanmıştır