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Öğe Amelioration potential of synthetic oxime chemical cores against multiple sclerosis and Alzheimer's diseases: Evaluation in aspects of in silico and in vitro experiments(Elsevier B.V., 2024) Yılmaz, Anıl; Koca, Murat; Ercan, Selami; Acar, Özden Özgün; Boğa, Mehmet; Şen, Alaattin; Kurt, AdnanAlzheimer disease (AD) and multiple sclerosis (MS) are inflammatory neurological disorders. The main symptom of AD is dementia, and the main symptoms of MS are vertigo, sexual dysfunction, cognitive problems, and fatigue. Today, millions of people are affected by AD and MS, and the number is growing day by day. However, there are not any accurate remedies for both disorders. For this reason, discovering novel drug molecules against neurological disorders such as AD and MS is essential and precious. Oximes and benzofurans exhibit many pharmacological effects including anti-inflammatory and neurological activities. Thus, several novel compounds bearing oxime and benzofuran chemical cores were designed and synthesized, and their in vitro anticholinesterase activities were investigated in our previous study. A number of the synthesized molecules showed excellent anticholinesterase activity against both AChE and BChE enzymes. The mentioned study constituted a background for this study. In this study, we picked different chemical skeletons among all the synthesized molecules to conduct further in silico and in vitro experiments. In order to support our in vitro anticholinesterase findings, we also examined in silico anti-Alzheimer activity of the selected molecules. In addition, in silico and in vitro activities against MS disease of the synthesized molecules were investigated. Molecule 4 extraordinarily showed outstanding activity against AD disease both in silico and in vitro, as well as in silico activity against MS disease. This feature makes molecule 4 a possible drug lead molecule which is very limited in the market. On the other hand, molecule 1, a less substituted oxime skeleton, demonstrated the strongest in vitro activity against MS disease through in vitro anti-inflammatory effect. As an observation, molecule 4 was determined to be the most promising molecule to focus on in the further steps.Öğe The anticholinesterase perspective of dimethoxyindole based benzenesulfonamides: Synthesis, biological investigation and molecular docking applications(John Wiley and Sons Inc., 2024) Bingül, Murat; Ercan, Selami; Boǧa, Mehmet; Arslan, Zehra; Tuneğ, Muhammed; Akocak, Süleyman; Bingül, Alev Arslantürk; Şengül, İbrahim Fazıl; Şahin, HasanDue to the well-known biological potential of benzenesulfonamides for the inhibition of specific enzymes, here in, we propose to investigate anticholinesterase efficiencies of five newly synthesized benzenesulfonamides incorporating dimethoxyindole tails. The targeted compounds were synthesized through the C7 position of the methyl 4,6-dimethoxy-1H-indole-2-carboxylate via Schiff-base reaction. The biological study was directed to identify the acetylcholinesterase (ACh) and butyrylcholinesterase (BCh) enzyme inhibitions. The molecular docking studies were also carried out to determine the possible poses of ligands 8 a–e in binding sites of enzymes and ligand-residue interactions. Molecular dynamics simulations, RMSD and RMSF plots, hydrogen bond analysis, per-residue energy decomposition and MM-PB(GB)/SA calculations were carried out investigate the potentials of the compounds towards the designated enzymes. It is important to note that all the synthesized compounds were found to be selective towards the BChE inhibition with a range of efficiencies. In addition to that the compound 8 a exhibited more potency than the standard Galanthamine with the value of 87.75 % for the same enzyme. The results could be valuable for the determination of new targets which are highly selective for BChE inhibition. The formation of hydrogen bonds and hydrophobic interactions with the residues located on the compounds were responsible for the binding free energy scores. The stability of all the compounds proved by molecular dynamics simulations were also promising for the further directions of the study.Öğe Antioxidant and anticholinesterase potentials of novel 4,6-dimethoxyindole based unsymmetrical azines: Synthesis, molecular modeling, in silico ADME prediction and biological evaluations(Taylor and Francis Ltd., 2023) Bingül, Murat; Ercan, Selami; Boğa, Mehmet; Bingül, Alev ArslantürkChemically and biologically important -C = N-N = C- diimine linkage was used to build unsymmetrical azine systems with indole heterocyclic backbone and substituted aromatic carbaldehydes. Ten novel compounds 7a-j were synthesized by the Schiff base reaction of 4,6-dimethoxyindole-7-hydrazone 5 and a range of substituted carbaldehydes 6a-j with high yields and purities. The biological study was directed to identify the antioxidant potentials due to the expected electronic delocalization capability of designated linkage which is important for possible hydrogen or electron donation. The three different assays, namely DPPH free radical scavenging, ABTS cationic radical decolarization and CUPRAC (cupric reducing antioxidant capacity) were employed to detect the antioxidant properties. The antioxidant potentials were found to be moderate for ABTS and CUPRAC assays and the compound 7j was the most potent candidate for all the antioxidant assays. More importantly, the anticholinesterase properties were investigated by acetylcholinesterase (ACh) and butyrylcholinesterase (BCh) enzyme inhibition assays. The molecular docking studies were also carried out to determine the possible poses of ligands 7a-j in binding sites of enzymes and ligand-residue interactions. The synthesized compounds were found to be more effective for the anticholinesterase activity with three promising candidates 7d, 7h and 7j in the case of BChE inhibitions. The compound 7h was determined as the best candidate with the comparable IC50 values for AChE and better inhibition potency for BChE with 7j. A range of hydrophobic and hydrophilic interactions were detected for the designated compound 7h and 7j through different amino acid residues and the computational results were found to be compatible with the biological counterparts.Öğe Computational design of a full-length model of HIV-1 integrase: modeling of new inhibitors and comparison of their calculated binding energies with those previously studied(Springer, 2013) Ercan, Selami; Pirinccioglu, NecmettinA full-length model of integrase (IN) of the human immunodeficiency virus type 1 (HIV-1) was constructed based on the distinctly resolved X-ray crystal structures of its three domains, named N-terminal, catalytic core and C-terminal. Thirty-one already known inhibitors with varieties of structural differences as well as nine newly tested ones were docked into the catalytic core. The molecular dynamic (MD) and binding properties of these complexes were obtained by MD calculations. The binding energies calculated by molecular mechanic/Poisson Boltzmann solvation area were significantly correlationed with available IC50. Four inhibitors including two newly designed were also docked into the full-length model and their MD behaviors and binding properties were calculated. It was found that one of the newly designed compounds forms a better complex with HIV-1 IN compared to the rest including raltegravir. MD calculations were performed with AMBER suite of programs using ff99SB force field for the proteins and the general Amber force field for the ligands. In conclusion, the results have produced a promising standpoint not only in the construction of the full-length model but also in development of new drugs against it. However, the role of multimer formation and the involvement of DNAs, and their subsequent effect on the complexation and inhibition, are required to arrive at a conclusive decision.Öğe The design of novel 4,6-dimethoxyindole based hydrazide- hydrazones: Molecular modeling, synthesis and anticholinesterase activity(Elsevier, 2020) Bingul, Murat; Ercan, Selami; Boga, MehmetBiologically important hydrazide-hydrazone (e(C 1/4O)NHN 1/4 CH) functionality was located at two different positions on 4,6-dimethoxyindole moiety and novel compounds 11a-c and 12a-c were generated by the condensation reactions of indole hydrazones 7 and 8, derived from the corresponding indole carbaldehydes 4 and 6, and carboxylic acids 9a-c in the presence of amide coupling reagent (EDC). The anticholinesterase potency was investigated towards the acetyl- and butrylcholinesterase enzymes (AChE and BChE) and complementary determination of biological potency was obtained by the evaluation of binding scores. The compound 11b resulted the best binding behaviors due to the hydrophobic interactions with the responsible amino acids on the different active sites of enzymes pocket. The structural analysis revealed that the most favorable binding pose was mainly dependent on the presence of aromatic moiety administered by the benzoic acid as well as the hydrazide-hydrazone linker but not related with the location on indole ring. Most importantly, the biological study was found to be compatible with the molecular modeling study and the highest inhibition was determined in the presence of compound 11b with the values of 83.31 and 73.55 for AChE and BChE, respectively. (c) 2020 Elsevier B.V. All rights reserved.Öğe Design, preparation and application of a Pirkle-type chiral stationary phase for enantioseparation of some racemic organic acids and molecular dynamics studies(Acg Publications, 2017) Cakmak, Resit; Ercan, Selami; Sunkur, Murat; Yilmaz, Hayrullah; Topal, GirayThis study consists of two parts. In the first part of the study; a Pirkle-type chiral stationary phase was prepared by synthesizing an aromatic amine derivative of (R)-2-amino-1-butanol as a chiral selector and binding to L-tyrosine-modified cyanogen bromide (CNBr)-activated Sepharose 4B and then, packed into the separation column. The chromatographic performance of the separation column was evaluated with racemic mandelic acid and 2-phenylpropionic acid by using phosphate buffers at three different pHs as mobile phase. In the resolution processes, the prepared solutions were loaded onto the separation column at two different concentrations and at three different pHs for each racemic organic acid, separately. Enantiomeric excess (ee%) of the eluates was determined on CHIRALPAK AD-H chiral analytical column by HPLC. The maximum ee% for mandelic acid and 2-phenylpropionic acid was determined to be 60.84 and 27.4, respectively. Separation factors (k(1)', k(2)', alpha, and Rs) were calculated for each acid. The structures of the obtained compounds were characterized using the spectroscopic methods (NMR, and elemental analysis). In the second part of the study; enantioselective interactions between the prepared CSP and the analytes have been widely studied by docking, molecular dynamics simulation and quantum mechanical computation methods. The reason of column eluation of rac-2-phenylpropionic acid with lower enantiomeric yield was explained by these techniques.Öğe Designing new drug candidates as inhibitors against wild and mutant type neuraminidases: molecular docking, molecular dynamics and binding free energy calculations(Taylor & Francis Inc, 2023) Kurt, Murat; Ercan, Selami; Pirinccioglu, NecmettinInfluenza virus is the cause of the death of millions of people with about 3-4 pandemics every hundred years in history. It also turns into a seasonal disease, bringing about approximately 5-15% of the population to be infected and 290,000-650,000 people to die every year. These numbers reveal that it is necessary to be on the alert to work towards influenza in order to protect public health. There are FDA-approved antiviral drugs such as oseltamivir and zanamivir recommended by the World Center for Disease Prevention. However, after the recent outbreaks such as bird flu and swine flu, increasing studies have shown that the flu virus has gained resistance to these drugs. So, there is an urgent need to find new drugs effective against this virus. This study aims to investigate new drug candidates targeting neuraminidase (NA) for the treatment of influenza by using computer aided drug design approaches. They involve virtual scanning, de novo design, rational design, docking, MD, MMGB/PBSA. The investigation includes H1N1, H5N1, H2N2 and H3N2 neuraminidase proteins and their mutant variants possessing resistance to FDA-approved drugs. Virtual screening consists of approximately 30 thousand molecules while de novo and rational designs produced over a hundred molecules. These approaches produced three lead molecules with binding energies for both non-mutant (-34.84, -59.99 and -60.66 kcal/mol) and mutant (-40.40, -58.93, -76.19 kcal/mol) H2N2 NA calculated by MM-PBSA compared with those of oseltamivir -25.64 and -18.40 respectively. The results offer new drug candidates against influenza infection. Communicated by Ramaswamy H. SarmaÖğe Experimental and theoretical study of the mechanism of hydrolysis of substituted phenyl hexanoates catalysed by globin in the presence of surfactant(Springer, 2014) Ercan, Selami; Arslan, Nevin; Kocakaya, Safak Ozhan; Pirinccioglu, Necmettin; Williams, AndrewThe bimolecular rate constants for the globin-and alkali-catalysed hydrolysis of substituted phenyl hexanoates in the absence and presence of cetyltrimethylammonium bromide (CTAB) obey Bronsted equations with beta(1g)=-0.53 (globin-catalysed), -0.68 (globin-catalysed in CTAB), -0.34 (in water) and -0.74 (in CTAB), respectively. The slopes indicate that the microsolvation environments associated with the transition states of the catalysed reactions are different from those that occur in aqueous medium. The slope (-0.74) for the reaction in CTAB implies that it proceeds in a less polar medium. The larger beta(1g) value (-0.53) obtained for the globin-catalysed reaction compared to that for the uncatalysed one may be attributed to either the less polar microenvironments of the transition states or the involvement of one of the imidazole groups as a nucleophile. The results from a study of the effect of pH on the reactivity provide evidence for the latter assumption. All of the ligands were docked into the hydrophobic pocket of the protein, and the resulting docking scores ranged from -30.76 to -23.61 kcal mol(-1). Molecular dynamic simulations and MM-PBSA/GBSA calculations performed for the complexes gave insight into the binding modes of globin to the esters, which are consistent with experimental results. The calculations yielded comparable free energies of binding to the experimental ones for 4-nitrophenyl and 4-chloro-2-nitrophenyl hexanoates. In conclusion, information obtained from the linear free-energy relationship is still very useful for elucidating the mechanisms of organic reactions, including enzyme-catalysed reactions. This approach is further supported by the utilization of computational tools.Öğe A facile synthesis of amide-based receptors under microwave conditions: investigation of their anion recognition properties by experimental and computational tools(Springer, 2017) Ozturk, Gulsen; Subari, Salih; Seker, Sevil; Togrul, Mahmut; Kocakay, Safak Ozhan; Ercan, Selami; Pirinccioglu, NecmettinTwo novel amide-based receptors were synthesized under microwave irradiation. Their chemical structures were confirmed by IR, H-1 NMR, C-13 NMR, and elemental analysis. The binding properties of these amide-based receptors to various anions (H2PO4-, HSO4-, C6H5CO2-, CH3CO2-, ClO4-, F-, Cl-, and Br-) were examined by UV titration in THF at 20 degrees C. The results indicated that the receptors form 1: 1 complexes with anions and they have the strongest affinity for fluoride (F-) among the anions considered. Molecular dynamics calculations by AMBER and quantum mechanical calculations performed at the B3LYP and M062X levels of theory using the 6-31 + g(d,p) basis set provided models for the complexation mode between the receptors and anions and yielded binding energies for the complexes.Öğe Hesaplamalı kimya destekli anti-HIV ilaç tasarımı(2016) Ercan, Selami; Pirinççioğlu, NecmettinDünya nüfusunu büyük oranda tehdit eden AIDS (Acquired Immune Deficiency Syndrome) hastalığına neden olan HIV-1 (Human Immunodeficiency Virus Type-1) virüsüdür. HIV-1 integraz virüs hayat döngüsünde önemli roller alan üç proteinden biri olup viral DNA'nın konak kromozomal DNA'sına girişinden sorumludur. İntegraz, N-terminal bölgesi (1-49 kalıntıları), katalitik öz bölgesi (50-212 kalıntıları) ve C-terminal bölgesi (213-288 kalıntıları) olarak isimlendirilen üç bölgeden oluşan 32 kDa'luk bir enzimdir. Her ne kadar şu anda HIV integrazın tam uzunluktaki üç boyutlu yapısı mevcut olmasa da kesilmiş proteinin N-terminal, katalitik öz ve C-terminal bölgelerinin tek başlarına ve N-terminal-katalitik öz, katalitik öz-C-terminal ikili bölgelerinin X-ray ve NMR destekli üç boyutlu yapıları yayınlanmış ve bunlar Protein Data Bank'ta rapor edilmiştir. Moleküler dinamik hesaplamalar için AMBER 9 ve AMBER 11 paket programları kullanılırken ligand yerleştirme işlemleri için ise AutoDock 4.2, Dock 6.5, ve AutoDock Vina 1.2 programları kullanıldı. Komplekslerin bağlanma enerjileri MM/PBSA (Molecular Mechanic/Poisson-Boltzmann Surface Area) yaklaşımıyla Perl ve Pyton ile derlenen iki versiyonu kullanılarak yapıldı. Bu çalışmada integrazın ayrı bölgeleri için mevcut X-ray yapıları bir araya getirtilerek ve eksik olan kalıntılar tamamlanarak 288 amino asit kalıntısı barındıran tam uzunlukta bir yapı tasarlandı. Bu yapının yanı sıra üç bölgenin moleküler dinamik (MD) hesaplamalar ile kararlıkları test edildi. Viral DNA'nın kesilmesi ve viral DNA'nın konak hücre genomuna bağlanmasında rol alan katalitik öz bölgesine 31 tanesi daha önce deneysel olarak literatürde çalışılmış, 4 tanesi (L32, L33, L34 ve L35) daha önce IN inhibitörü çalışmasında kullanılmamış ve 5 tanesi de (LGA, LGB, LGC, LGD ve LGE) yeni tasarlanmış toplam 40 ligand yerleştirildi. Yerleştirme programlarından Autodock ve Dock'ın birbirlerine paralel sonuçlar verdiği belirlenirken aynı ligandlar için vina farklı sonuçlar vermiştir. Bu ligandlar için Autodock programı -5.06 ile -11.93 kcal/mol aralığında yerleştirme skorları verirken bunların 12 tanesi -10 kcal/mol altında yerleştirme skoruna sahip olup, üç tanesi (LGA, LGB ve LGE) yeni tasarlanan ligandlardan oluşmaktadır. Aynı ligandlar için Dock programı -33.79 ile -94.41 kcal/mol aralığında yerleştirme skorları verirken bunların 19 tanesi -50 kcal/mol altında yerleştirme skoruna sahip olup dört tanesi (LGA, LGB, LGC ve LGE) yeni tasarlanan ligandlardandır. Vina yerleştirme skorlarının dar bir aralıkta (-4.6 ile -8.0 kcal/mol) olduğu ve üretilen skorların birbirlerine yakın olduğu görüldü. HIV integraz inhibitörü olarak kullanılan Raltegravir'in Autodock, Dock ve Vina yerleştirme skorları orta derecede olup sırasıyla -6.40, -51.85 ve -7.2 kcal/mol olarak bulundu. Tasarlanan yeni ligandların yanında yerleştirme skorları iyi olan ligandların oluşturdukları komplekslerin MD hesaplamaları yapıldı. Bunların 25'i Autodock, 22'si Dock ve 17'si Vina ile hazırlanmış komplekslerden oluşmaktadır. Ligandların Dock ile katalitik öz bölgesine yerleştirilmesiyle hazırlanan komplekslerdeki koordinatları seçilerek tam uzunluktaki proteinin bu ligandlar ile oluşturdukları 4 kompleksin MD hesaplamaları da yapıldı. MM/PBSA programının Perl ve Pyton ile derlenen iki versiyonu kullanılarak hesaplanan bağlanma enerjileri arasında uyum olduğu belirlendi. Autodock ile hazırlanan komplekslerin, Perl ile hesaplanan bağlanma enerji değerleri -2.85 ile -86.06 kcal/mol arasında değiştiği gözlenirken ligandlardan 9 tanesi -40 kcal/mol altında enerji değerlerine sahip olup bir tanesi (LGE) yeni tasarlanan ligandlardan olmuştur. Dock ile hazırlanan komplekslerde bağlanma enerjilerinin -0.37 ile -84.05 kcal/mol arasında değiştiği gözlenirken, ligandların 6 tanesinin -40 kcal/mol altında enerji değerlerine sahip olduğu ve iki tanesinin (LGA ve LGB) yeni tasarlanan ligandlardan oluştuğu belirlenmiştir. Vina ile hazırlanan komplekslerde, bağlanma enerjilerinin -3.07 ile -40.79 kcal/mol arasında değiştiği gözlenirken sadece yeni tasarlanan ligandlardan LGB'in -40 kcal/mol altında bir değere sahip olduğu görülmüştür. Tam uzunluktaki protein ve bu proteinin bazı ligandlarla oluşturdukları komplekslerin MD davranışları incelendiğinde tam uzunluktaki yapının katalitik öz bölgesinde anlamlı konformasyonel değişikliklere yol açmadığı ve dolayısıyla katalitik bölgenin ligandlarla oluşturdukları komplekslerin bağlanma enerjilerine anlamlı katkı yapmadığı görüldü. Sonuç olarak X-ray yapısı bilinmeyen ve HIV-1 için yeni bir ilaç hedefi olan integrazın üç boyutlu yapısı başarılı bir şekilde oluşturulmuş ve bu yapının MD davranışları çalışılmıştır. Bu proteinin katatlitik öz bölgesinin biyolojik aktivitesini inhibe edebilecek hali hazırda çalışılmış ve yen tasarlanan inhibötörlerin bu bölge ile oluşturdukları komplekslerin MD davranışları bu ligandlardan bazılarının bu protein için ciddi inhibitör adayı olabileceğini göstermiştir. Anahtar Kelimeler: Hesaplamalı Kimya, AIDS, HIV-1, İntegraz, Moleküler Dinamik, Ligand Yerleştirme, Modelleme, İlaç Tasarımı, Bağlanma Enerjisi, MM/PBSAÖğe Investigation of angucycline compounds as potential drug candidates against SARS Cov-2 main protease using docking and molecular dynamic approaches(Springer, 2021) Al-Bustany, Hazem Abbas; Ercan, Selami; İnce, Ebru; Pirinççioğlu, NecmettinThe emerged Coronavirus disease (COVID-19) causes severe or even fatal respiratory tract infection, and to date there is no FDA-approved therapeutics or efective treatment available to efectively combat this viral infection. This urgent situation is an attractive research area in the feld of drug design and development. One of the most important targets of SARScoronavirus-2 (SARS Cov-2) is the main protease (3CLpro). Actinomycetes are important resources for drug discovery. The angucylines that are mainly produced by Streptomyces genus of actinomycetes exhibit a broad range of biological activities such as anticancer, antibacterial and antiviral. This study aims to investigate the binding afnity and molecular interactions of 157 available angucycline compounds with 3CLpro using docking and molecular dynamics simulations. MM-PBSA calculations showed that moromycin A has a better binding energy (−30.42 kcal mol−1) compared with other ligands (in a range of−18.66 to−22.89 kcal mol−1) including saquayamycin K4 (−21.27 kcal mol−1) except the co-crystallized ligand N3. However, in vitro and in vivo studies are essential to assess the efectiveness of angucycline compounds against coronavirus.Öğe Proline-based organocatalyst-mediated asymmetric aldol reaction of acetone with substituted aromatic aldehydes: An experimental and theoretical study(TUBITAK, 2020) Arslan, Nevin; Ercan, Selami; Pirinççi̇oğlu, NecmettinThis work involves a facile synthesis of three (S)-proline-based organocatalysts with C2 symmetry and their effects in enantioselective aldol reaction of acetone with substituted aromatic aldehydes. Moderate enantioselectivities (up to 61% ee) were obtained depending on the nature of the substituents on the aryl ring. Computational calculations at HF/6-31 + G(d) level were employed to underline the enantioselectivity imposed by all the organocatalysts. Higher calculations at B3LYP/6-311 ++ G(d,p) scrf=(solvent=dichloromethane)//B3LYP/6-31 + G(d) levels of theory were also performed for the aldol reaction of acetone with benzaldehyde and 4-nitrobenzaldehyde catalyzed by 1. The computational outcomes were consistent with those produced by experimental results and they were valuable to elucidate the mechanism for the observed stereoselectivity.Öğe Synthesis of new fluorinated sulfonates and their Schiff bases as anti-Alzheimer drug candidates: An in vitro-in silico study(Elsevier B.V., 2025) Çakmak, Reşit; Başaran, Eyüp; Ercan, Selami; Boğa, Mehmet; Çınar, Ercan; Topal, GirayIn this research, we designed and synthesized a series of new 3- or 4-(trifluoromethyl)- substituted sulfonate esters (1–14) linked heterocyclic Schiff base derivatives (15–28) as potential inhibitors of acetylcholinesterase and butyrylcholinesterase. The chemical structures of the target compounds were elucidated using elemental analysis and various spectral techniques. In vitro inhibitory results revealed IC50 values ranging from 12.05±0.10 to 43.08±0.20 μM against acetylcholinesterase and 0.42±0.04 to 95.52±0.00 μM against butyrylcholinesterase. Among the tested compounds, most sulfonates were found to inhibit acetylcholinesterase better than butyrylcholinesterase. In contrast, their Schiff base derivatives inhibited butyrylcholinesterase more effectively acetylcholinesterase did. Compounds 19, 20, and 21 inhibited butyrylcholinesterase better than galanthamine. The effects of trifluoromethyl group at positions 3 or 4 of the sulfonate moiety and the biosubstitutions at position R2 of the spacer moiety on the inhibitory activities were evaluated. Moreover, the antioxidant potency of these compounds was assessed by three different assays (DPPH free radical scavenging activity, ABTS cationic radical decolorization, and cupric reducing antioxidant capacity. The newly synthesized derivatives showed very low antioxidant activity (>1000 μM) in the DPPH and ABTS assays, while some of 3- trifluoromethyl substituted Schiff base derivatives (compounds 15, 20, and 21) showed activity closer to α-tocopherol in cupric reducing antioxidant capacity assay. The binding modes and binding free energies for acetylcholinesterase and butyrylcholinesterase inhibitor candidates were determined through docking studies. Taken together, we consider some inhibitor candidates to be valuable lead structures that can be used in further studies to design new anti-Alzheimer's disease drugs. © 2025 Elsevier B.V.Öğe Towards a better understanding of commonly used medicinal plants from Turkiye: Detailed phytochemical screening and biological activity studies of two Teucrium L. species with in vitro and in silico approach(Elsevier Ireland Ltd., 2023) Ersoy, Ezgi; Süvari, Goncagül; Ercan, Selami; Özkan, Esra Eroğlu; Karahan, Selim; Tuncay, Evin Aygün; Boğa, MehmetEthnopharmacological relevance: Since ancient times, Teucrium L. species have been among the most commonly used traditional medicinal plants mainly in the Mediterranean region. From tackling gastrointestinal problems to maintaining the healthy functioning of endocrine glands, and from treating malaria to severe dermatological disorders, Teucrium species are known to have extensive therapeutic applications. Teucrium polium L. and Teucrium parviflorum Schreb. are the two members of the genus that have been used in Turkish folk medicine for various medicinal purposes. Aim of the study: To determine the phytochemical compositions of the essential oils and ethanol extracts of Teucrium polium and Teucrium parviflorum collected from different locations in Turkiye along with the investigation of in vitro antioxidant, anticancer, antimicrobial activities, and both in vitro and in silico enzyme inhibitory activities of the extracts. Materials and methods: Ethanol extracts of Teucrium polium aerial parts and roots, and aerial parts of Teucrium parviflorum were prepared. Volatile profiling of the essential oils by GC-MS, phytochemical profiling of the ethanol extracts by LC-HRMS, antioxidant activity by DPPH radical scavenging, ABTS cation radical scavenging, CUPRAC, and metal chelating activity assays, anticholinesterase, antityrosinase, antiurease, activities by different enzyme inhibitory activity assays, anticancer activity by SRB cell viability assay, and antimicrobial activity against a standard panel of bacteria and fungi by the microbroth dilution technique. Molecular docking studies were performed by Autodock Vina (Ver. 1.1.2). Results: The studied extracts were found to be quite rich in various biologically important volatile and phenolic compounds. (−)-Epigallocatechin gallate, which is a molecule renowned for having great therapeutic potential, was the major compound of all extracts. Teucrium polium aerial parts extract was revealed as a great source for naringenin with 16327 ± 685.23 μg/g extract. All extracts exerted significant antioxidant activity by different methods. All extracts demonstrated antibutrylcholinesterase, antityrosinase, and antiurease activities by in vitro and in silico assays. Teucrium polium roots extract stood out with remarkable tyrosinase and urease inhibitory and cytotoxic activities. Conclusion: The obtained results from this multi-disciplinary study proves that the traditional use of these two Teucrium species is justified, and the mechanisms behind are enlightened.
