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Öğe Asymmetric Organocatalytic Efficiency of Synthesized Chiral ?-Amino Alcohols in Ring-Opening of Glycidol with Phenols(Springer, 2012) Aral, Tarik; Karakaplan, Mehmet; Hosgoren, HalilA series of novel chiral beta-amino alcohols 3-5 and 7-10 were synthesized by regioselective ring opening of epoxides and chiral amines with a straightforward method in high yields (up to 99 %). Kinetic resolution of racemic glycidol with phenols was achieved by using chiral amino alcohols as organocatalysts. Amino alcohols 5, 8 and 10 exhibited the highest enantioselectivities with p-cresol, phenol, and p-methoxyphenol by 63, 65, 58 % ee, respectively. The moderate enantioselectivities were observed with catalyst 9b towards all the nucleophiles (34-48 % ee). The ee values of the desired 3-aryloxy-1,2-diols were determined by HPLC. This study presents an attractive tool for the synthesis of beta-blockers and structurally complex molecules.Öğe Bazı N, N'-disübstitüeetilendiamin ve N, N'-disübtitüe α -, W-diaminoalifatik eterlerin sentezi(2018) Karakaplan, Mehmet; Hoşgören, Halil[Özet Yok]Öğe Bor'un sıvı-sıvı ekstraksiyonunda kullanmak üzere değişik yöntemlerle 1,3-diol sentezi(Dicle Üniversitesi, Fen Bilimleri Enstitüsü, 1998) Karakaplan, Mehmet; Hoşgören, HalilBu çalışmada bor'un asidik ortamda sıvı-sıvı ekstraksiyonunda kullanmak üzere lipofıllik karakteri artırılmış sınıfsal olarak farklı 1,3-dioller sentezlenmiştir. Basit çıkış maddelerden farklı ?-hidroksi karbonil bileşikleri sentezlendi. ?- hidroksi karbonil bileşiklerinde hidroksil grubu primer olanlara ?-tetrahidropiranil eter şeklinde koruma yapıldı. Korunmuş ve korunmamış ?-hidroksi karbonil bileşikleri uygun Grignard reaktifleriyle etkileştirildi. Reaksiyon karışımı doygun amonyum klorür ile hidroliz edildi. Elde edilen ham ürünlerden alkol grubu korunmuş olanlardan tetrahidropiranil eter asidik ortamda uzaklaştırıldı ve destilasyona tabi tutuldu. Destillenen 1,3-doillere preparatif ince tabaka kromatografisi uygulanarak saflaştırmaları sağlandı. Böylece Grignard reaktifleriyle yeni C-C bağı oluşturularak gerekli lipofillik karakter kazandırılmış 11-14 karbonlu yapısal olarak farklı altı diol bileşiği sentezlendi. Sentezlenen 1,3-diol bileşiklerinin elementel analizleri yapılarak, İR, 13C NMR ve 1H NMR spektrumları alındı ve yapıların doğruluğu tespit edildi.Öğe Characterization of synthesized new chitin derivatives and Schottky diodes made using these derivatives(Springer, 2020) Uzun, Ilhan; Orak, Ikram; Karakaplan, Mehmet; Yagmur, Hatice Karaer; Yalcin, Serife Pinar; Akkilic, KemalIn this study, two new chitin derivatives were firstly synthesized. The products formed as a result of the reactions between chitin with 4-bromo-1,8-naphthalic anhydride and 4,4 '-oxydiphthalic anhydride were abbreviated as C4B18NA and C44 ' OA, respectively. The structures of the chitin derivatives were illuminated by various spectroscopic methods (FTIR, NMR, and XRD), and it was thus confirmed that they were synthesized. The surface structures of the chitin derivatives were investigated by SEM technique. Then, two separate diodes were made using aluminum as metal, the chitin derivatives as interfacial layer, and p-Si as semiconductor. Some important properties of the diodes made were determined both in the dark and under an illumination of 100 mW/cm(2). It was seen that the diodes are more ideal than most of the diodes where aluminum and p-type silicon were used as metal and semiconductor in their structures, respectively.Öğe Chiral lariat ethers as membrane carriers for chiral amino acids and their sodium and potassium salts(Pergamon-Elsevier Science Ltd, 2009) Aydin, Isil; Aral, Tarik; Karakaplan, Mehmet; Hosgoren, HalilFour chiral lariat ethers 8-11 containing a (p-methoxyphenoxy) methyl side arm were used for chiral discrimination of amino acids in their zwitterionic form or as potassium and sodium salts in transport across a bulk chloroform membrane with satisfactory selectivity. The carriers that were employed exhibited different transport selectivity relative to the amino acids and their Salts under study. The D/L selectivity strongly depends on the amino acids or their salts, and in some cases reverse selectivity has been obtained. The best selectivity was obtained in the case of tyrosine and its potassium salts for all carriers. The transport rates of amino acids and their salts were found to be controlled by factors such as the structure of the carriers and amino acids or their salts. Among these factors, it was also found that the side arm of the lariat ethers plays an important role in the transport process. As a consequence, the main goal of our investigation was to separate the chiral amino acids through liquid membranes. (C) 2009 Elsevier Ltd. All rights reserved.Öğe Complexation and transport of amino acid esters and their salts with synthesised chiral novel aza crown ether derivatives(Taylor & Francis Ltd, 2014) Kazaylek, Mehmet; Kocakaya, Safak Ozhan; Oral, Elif Varhan; Colak, Mehmet; Karakaplan, MehmetThe syntheses of four aza-15-crown-5 ethers bearing phenyl and phenoxymethyl moieties attached to a stereogenic centre on the crown ring were achieved. Macrocycles have exhibited strong binding ability (K-a=5364-12,969M(-1)) and modest enantiomeric discrimination towards the enantiomers of amino acid methyl ester salts by UV titration method in CHCl3 at 25 degrees C. Computer modelling results supported experimental data providing a detailed understanding of the molecular recognition mode between hosts and guests and the likely binding sites involved. Macrocycles were used for chiral discrimination of amino acids in their zwitterionic forms or as potassium and sodium salts in transport experiments across a bulk chloroform membrane with satisfactory selectivity.Öğe Determination of Electrical and Photoelectrical Properties of Schottky Diodes Made Using New Chitin Derivatives Synthesized as Interface Layer(Springer, 2021) Uzun, Ilhan; Orak, Ikram; Yagmur, Hatice Karaer; Karakaplan, Mehmet; Yalman, Murat5-(2,4-dichlorophenyl)-2-furoic acid and anthraquinone-2-carboxylic acid were reacted separately with chitin. The synthesized products were characterized by various spectroscopic methods (FTIR, NMR and XRD) and were abbreviated as C524D2FA and CA2CA, respectively. The surface of the chitin derivatives, pulverized by pounding in mortar, was examined by SEM technique. Then, two different diodes were made by using these chitin derivatives as an interface layer. Al as metal and p-Si as semiconductor were used in the construction of the diodes. Some important properties of these diodes made were determined both in the dark and under an illumination of 100 mW/cm(2). The Al/CA2CA/p-Si diode has been found to be more ideal than the Al/C524D2FA/p-Si diode conducted in this study and many other diodes made using Al and p-Si in other studies up to now.Öğe Diyarbakır-Batman çevresinde yetişen bazı şapkalı mantarların kimyasal element tayini(2003) Yıldız, Abdunnasır; Yeşil, Ömer Faruk; Yavuz, Ömer; Karakaplan, MehmetMakrofunguslar, Türkiye'nin Diyarbakır, Batman ili ve çevresinde toplanmıştır. Diyarbakır' da, 18 familyaya ait 30 tür teşhis edilmiştir. Farklı yerlerden toplanan 49 makrofungus örneğinin analizi yapılmıştır. En yüksek Pb miktarı, 5.16 ppm olarak Hevsel Bahçeleri' nden toplanan Naematoloma fasciculare" de; en yüksek Cd miktarı 9.48 ppm olarak Amanita vaginata' da; Fe miktarı 251.62 olarak Agaricus bisporus' da; Mn miktarı 146.89 olarak Amanita vaginata' da; Zn miktarı 154.28 olarak Flammulina velutipes' de; Co miktarı 36.27 olarak Coprinus micaceus' da; en yüksek Cu miktarı Dicle Üniversitesi Kampus' ünden toplanan Flammulina velutipes' de 92.49 olarak belirlenmiştir. Batman ilinde 12" familya da 21 tür teşhis edilmiştir. Farklı alanlardan toplanan 29 makrofungus örneğinin analizi yapılmıştır. En yüksek Pb ve Cu miktarı; sırasıyla 2.14 ve 87.56 ppm olarak Russula rubroalbd' da; Cd miktarı Batman' in Hilal Mahallesi' nden toplanan Agaricus xanthodermus' da 19.72 ppm; Fe miktarı 464.95 olarak Funalia trogif de; Mn miktarı 415.3 ppm olarak Mycena personsii' de; Zn miktarı 277.56 ppm olarak Morchella esculenta' da; Co miktarı 16.79 ppm olarak Agaricus xanthodermus' da bulunmuştur. En düşük Cd, Cu ve Mn miktarı Inonotus hispidus' da tespit edilmiştir. Diyarbakır, Batman İli ve çevresinde toplanan örneklerde, en yüksek protein oranı (100 g. kuru ağırlıkta) sırasıyla; Dicle Üniversitesi Kampusu' nden toplanan Agaricus bisporus' da 51.244, Gercüş İlçesi' nin Yolağzı Köyü' nden toplanan Tricholoma ustale' de 50.519 olarak tespit edilmiştir. Sonuç olarak; protein ile organik ve inorganik element oramnın yetişme yerine ve türe göre değiştiği belirlenmiştir.Öğe Enantioselective complexation of chiral lariat crown ethers and chiral primary alkylammonium perchlorates(Tubitak Scientific & Technological Research Council Turkey, 2011) Koylu, M. Zafer; Aral, Tarik; Karakaplan, Mehmet; Kocakaya, Safak Ozhan; Hosgoren, HalilIn order to investigate the enantiomeric recognition abilities toward 2 chiral alkylammonium perchlorates (AmI, AmII) by H-1-NMR titration method in CDCl3, 4 chiral lariat ethers 8-11 with a (p-methoxyphenoxy) methyl flexible side arm were used. The most effective enantiomeric recognition was obtained by LCEs 9 and 11 toward AmII, by K-R/K-S 6.58 and K-S/K-R 6.63, respectively. The effect of macroring size, subunit of macroring, and side arm appeared to have strong influence on the binding ability of these alkylammonium ions.Öğe Evaluation of synthesized new cellulose derivatives to make diodes and investigation of electrical and photoelectrical characteristics of these diodes(Elsevier Ltd., 2024) Uzun, İlhan; Taşyürek, Lütfi Bilal; Orak, İkram; Karakaplan, MehmetFirstly, two new cellulose derivatives (CelB33′44′TD and Cel44′OA) were synthesized, which were confirmed by FTIR and 13C CP-MAS NMR spectra. These derivatives were then used in the construction of new diodes (Au/CelB33′44′TD/p-Si and Au/Cel44′OA/p-Si). Later, the atomic force microscope (AFM) images of the interface layers were taken, and the current–voltage (I–V) graphs of the diodes were determined both in the dark and under different illumination intensities (DIIs). Using the Bethe's thermionic emission (TE) theory the ideality factors and barrier heights of the diodes, using the Cheung & Cheung functions the ideality factors, series resistances and barrier heights of the diodes, and using the Norde function the barrier heights and series resistances of the diodes were calculated. Finally, the capacitance–voltage (C–V) and conductance–voltage (G–V) graphs of the diodes at different frequencies (DFs) were examined and some frequency-dependent electrical parameters of the diodes were calculated using the 1/C2–V plots.Öğe Kiral amino alkol türevlerinin sentezi ve enantioselektif rasemik glisidolün halka açılmasında katalizör olarak kullanılması(2009) Karakaplan, Mehmet; Aral, Tarık; Deniz, Pınar; Turgut, Yılmaz[Abstract Not Available]Öğe Kiral Fosfinit Ligandları Içeren Yeni Rutenyum(II) Komplekslerinin Sentezi ve Ketonların Asimetrik Transfer Hidrojenasyon Reaksiyonundaki Katalitik Aktivitelerinin Arastırılması(2015) Aydemir, Murat; Karakaplan, Mehmet; Gürbüz, Nevin; Kayan, CezmiEtkin kiral fosfor ligandların özellikle kiral iskelet yapısına sahip olanların geliştirilmesine yönelik çalışmalar asimetrik katalizin en öncelikli konuları arasında yeralmaktadır. Gu?nu?mu?ze kadar, fosfin ve metal-fosfin komplekslerinin sentezine yönelik çok çaba harcanmış olmasına rağmen, benzer yapıdaki bis(fosfinitler) yeterince araştırılmamıştır. Fosfin ligandları metal katalizli asimetrik dönu?şu?mlerde oldukça yaygın uygulama alanları bulmuştur. Ancak, fosfinitler fosfinlerle kıyaslandığında farklı kimyasal, elektronik ve yapısal özelliklere sahip olmaları bu ligandları daha da ilgi çekici kılmaktadır. Örneğin, fosfinitlerdeki metal fosfor bağı fosfinlerdeki bağ ile kıyaslandığında, elektron çekici P-OR grubundan dolayı daha gu?çlu?du?r. Ayrıca, fosfinitlerdeki P(OR)R2 boş ?* orbitalinin varlığı, fosfiniti daha iyi bir alıcı konumuna getirerek kararlı duruma getirebilmektedir. Ancak, fosfinitlerin analogları olan fosfinlere göre en bu?yu?k avantajı hazırlanmalarındaki kolaylıktır. İlgili ketonların indirgenmesi sonucu elde edilen kiral sekonder alkoller, ticari açıdan önemli birçok farmasötikler, zirai maddeler, parfu?mler, tatlandırıcılar ve özel materyaller için anahtar konumundaki madde görevi u?stlenir. Asimetrik sentez genellikle çok bu?yu?k miktarlarda nispeten du?şu?k maliyetli kiral u?ru?nler sağlama avantajı nedeniyle en çok dikkat çeken yöntem olarak kabul edilir. Ketonların ilgili kiral alkollere asimetrik dönu?şu?mu? için kullanılan en bilinen yöntemler hidrosililasyon, hidroborasyon, biyoindirgeme ve katalitik (transfer) hidrojenasyon olarak sayılabilir. Bu yöntemde karbonil bileşiklerini ilgili alkollere dönu?ştu?rmek için hidrojen kaynağı olarak sekonder alkoller (2- propanol v.b.) kullanılır. Böylece, moleku?ler hidrojen kullanılması nedeniyle ortaya çıkabilecek patlama riski ortadan kaldırılır. Üstelik bu reaksiyonda kullanılan 2-propanol’ u?n oldukça kararlı, çalışılması kolay, anti-toksik ve ucuz olması da metodun diğer avantajlarındandır. Bu projede; ilk olarak birbirinden farklı kiral bileşiklerden yola çıkılarak regioseçici epoksit halka açılması yöntemiyle kiral amino alkoller hazırlanmıştır. Sonraki basamakta ise kiral aminoalkoller PPh2Cl etkileştirilerek kiral fosfinit tu?revleri sentezlenmiştir. Hazırlanan yeni kiral fosfinit bileşikleri Ru[(?6-p-simen)Cl2]2 ve Ru[(?6-benzen)Cl2]2 ile etkileştirilerek yeni Ru(II) geçiş metal kompleksleri sentezlenmiş ve bu komplekslerin yapıları NMR, IR, LC- ESI-IT-TOF MS ve element analizi ile aydınlatılmıştır. Son olarak elde edilen komplekslerin, ketonların asimetrik transfer hidrojenasyon reaksiyonlarında kiral katalizör olarak kullanımları araştırılmıştır.Öğe A new class of well-defined ruthenium catalysts for enantioselective transfer hydrogenation of various ketones(Elsevier Science Sa, 2018) Kayan, Cezmi; Meric, Nermin; Rafikova, Khadichakhan; Zazybin, Alexey; Gurbuz, Nevin; Karakaplan, Mehmet; Aydemir, MuratA pair of novel optically pure phosphinite ligands were synthesized by ring opening reaction of chiral amines with (R)-styrene oxide or (S)-glycidyl phenyl ether oxide using a straightforward method in high yields and their ruthenium complexes were described in detail. The ruthenium complexes proved to be highly efficient catalysts for the enantioselective hydrogenation of ketones, affording products up to 99% ee. The results showed that the corresponding chiral alcohols could be obtained with high activity and excellent enantioselectivities at the desired temperature. (2S)-1-{benzyl[(1S)-1-(naphthalen-1-yl)ethyl]amino}-3-phenoxypropan-2-yl diphenylphosphinito[dichloro(eta(6)-benzene)ruthenium (II)] acts an excellent catalyst in the reduction of ketones, giving the corresponding alcohol up to 99% ee. (C) 2018 Elsevier B.V. All rights reserved.Öğe New functional chiral P-based ligands and application in ruthenium-catalyzed enantioselective transfer hydrogenation of ketones(Pergamon-Elsevier Science Ltd, 2017) Meric, Nermin; Kayan, Cezmi; Gurbuz, Nevin; Karakaplan, Mehmet; Binbay, Nil Ertekin; Aydemir, MuratMetal-catalyzed asymmetric transfer hydrogenation is a powerful and practical method for the reduction of ketones to produce the corresponding secondary alcohols, which are valuable building blocks in the pharmaceutical, perfume, and agrochemical industries. Hence, a series of novel chiral beta-amino alcohols were synthesized by chiral amines with regioselective ring opening of (S)-propylene oxide or reaction with (S)-(+)-2-hydroxypropyl p-toluenesulfonate by a straightforward method. The chiral ruthenium catalytic systems generated from [Ru(arene)(mu-Cl)Cl](2) complexes and chiral phosphinite ligands based on amino alcohol derivatives were employed in asymmetric transfer hydrogenation of ketones to give the corresponding optically active alcohols; (2S)-1-([(2.9-2-[(diphenylphosphanypoxylpropyl][(1R)-1-phenylethyl]amino}propan-2-yldiphenylphosphinitobis[dichol-oro(eta(6)-benzene)ruthenium(II)] acts an excellent catalyst in the reduction of cl-naphthyl methyl ketone, giving the corresponding alcohol with up to 99% ee. The substituents on the backbone of the ligands were found to have a remarkable effect on both the conversion and enantioselectivity of the catalysts. Furthermore, this transfer hydrogenation is characterized by low reversibility under these conditions. (C) 2017 Elsevier Ltd. All rights reserved.Öğe Preparation, Characterization and Drug Release of Chitosan Hydrogels Derived From Substituted Salicylaldehyde(Wiley-V C H Verlag Gmbh, 2023) Evcil, Murat; Karakaplan, MehmetChitosan-based hydrogels (CSAD1, CSAD2 and CSAD3) have been successfully prepared by dynamic imine reaction between chitosan and varying ratios of 2-[(2,3-dihydroxy)-1-propoxy]benzaldehyde (SAD) as a linker group respectively. SAD was synthesized from salicylaldehyde and glycidol by atom economy method. FT-IR and NMR data were used to determine the SAD and hydrogels' structures. The fabricated hydrogels exhibit a porous structure that the pore size decreased with increasing ratio of SAD group. Hydrogels were swelled in aqueous media but not soluble in both acidic and alkaline medium. The highest swelling capacity was obtained at pH 7 with the order of CSAD1, CSAD2, and CSAD3, respectively. The high thermal behavior of the hydrogels was tested by thermal gravimetric analysis (TGA) and differential scanning calorimetry (DSC). Ibuprofen was selected as a model drug for the drug release behaviors of the hydrogels. Release of ibuprofen is influenced by the pore sizes of the hydrogels in order of CSAD1, CSAD2, and CSAD3, respectively.Öğe Preparation, characterization and drug release of chitosan hydrogels derived from substituted salicylaldehyde(John Wiley and Sons Inc., 2023) Evcil, Murat; Karakaplan, MehmetChitosan-based hydrogels (CSAD1, CSAD2 and CSAD3) have been successfully prepared by dynamic imine reaction between chitosan and varying ratios of 2-[(2,3-dihydroxy)-1-propoxy]benzaldehyde (SAD) as a linker group respectively. SAD was synthesized from salicylaldehyde and glycidol by atom economy method. FT-IR and NMR data were used to determine the SAD and hydrogels’ structures. The fabricated hydrogels exhibit a porous structure that the pore size decreased with increasing ratio of SAD group. Hydrogels were swelled in aqueous media but not soluble in both acidic and alkaline medium. The highest swelling capacity was obtained at pH 7 with the order of CSAD1, CSAD2, and CSAD3, respectively. The high thermal behavior of the hydrogels was tested by thermal gravimetric analysis (TGA) and differential scanning calorimetry (DSC). Ibuprofen was selected as a model drug for the drug release behaviors of the hydrogels. Release of ibuprofen is influenced by the pore sizes of the hydrogels in order of CSAD1, CSAD2, and CSAD3, respectively.Öğe Salicylaldehydediol grafted onto chitosan: Characterization and their film properties(Turkish Chemical Society, 2022) Evcil, Murat; Karakaplan, MehmetThe concentrations of linker group effect different physicochemical features of the biopolymer, including thermal stability, shape, swelling, and water solubility. Herein, three novel chitosan (CH) based films (CHSD1-3) have been prepared by a facile method for their film characteristics. Thus, amphiphilic salicylaldehydediol (SD) was synthesized from hydrophilic glycidol and salicylaldehyde in high yield and regioselectivity. CHSD1-3 films were prepared by the imine condensation reaction of polymeric chitosan backbone and various ratios of SD linker. The reaction takes place with high conversation and amazingly mechanically resistant thickness films without using any plasticizer that exhibits low water solubility and low swelling ratios at pH > 3, which can be suggested as thin layer protecting systems for medical devices. Chitosan-salicylaldehydediol biopolymer films were characterized by Fourier transform infrared (FT-IR) spectroscopy, differential scanning calorimetry (DSC), and X-ray diffraction (XRD) methods. The FT-IR, DSC, and XRD results show a clear linkage of the SD group to the chitosan backbone, high thermal stability of the films, and a change in the original nature of chitosan, respectively. Scanning Electron Microscopy (SEM) observations have also supported the successful grafting of the SD group onto the chitosan.Öğe Synthesis and application of amino alcohol imides as NMR solvating agents for chiral discrimination of carboxylic acids(Pergamon-Elsevier Science Ltd, 2016) Karakaplan, Mehmet; Jameel, BasamA series of amino alcohol imides 2-8 have been synthesized from commercially available starting materials by regioselective ring opening reaction of epoxides with chiral amines. Compounds 2-8 were tested as chiral solvating agents (CSAs) for enantiomeric discrimination of biological important carboxylic acids. C-2-Symmetric (S,R,R,S)-3 was found to be a satisfactory CSA for mandelic acid with Delta Delta delta of 24.8 Hz. CSA (S, S)-5 exhibited the best enantiomeric discrimination for alpha-phenyl-alpha-methoxyacetic acid with Delta Delta delta of 32 Hz. Enantiomeric differentiated values found for mandelic acid, o-chloro mandelic acid, ibuprofen and naproxen are 7.2, 4.4, 2 and 3 Hz respectively. (C) 2016 Elsevier Ltd. All rights reserved.Öğe Synthesis and characterization of new cellulose derivatives and evaluation of cellulose and these new cellulose derivatives in diode construction(Springer, 2023) Uzun, İlhan; Yiğit, Evin; Karakaplan, Mehmet; Orak, İkramFirst, two new cellulose derivatives (Cel35DC and CelPC) were synthesized, and the synthesized cellulose derivatives were characterized by FTIR and 13C CP-MAS NMR spectra. Next, three different diodes (Al/cellulose/p-Si, Al/Cel35DC/p-Si, and Al/CelPC/p-Si) were made. After, the AFM images of spin-coated thin films were taken. Then, the current–voltage curves of these diodes were determined both in the dark, in room light and under different illumination intensities. In addition, the current–voltage relationships of the diodes were examined in light on and off conditions to determine whether the diodes made have good photostability. Lastly, the rectification ratios, ideality factors, reverse saturation currents, barrier heights, series resistances and shunt resistances of the diodes made using the necessary methods and formulas were calculated.Öğe Synthesis and crystal structure of a chiral lactam and three amino alcohols as potential protein tyrosine phosphates 1B inhibitors(Pergamon-Elsevier Science Ltd, 2017) Kocakaya, Safak Ozhan; Karakaplan, Mehmet; Scopelliti, RosarioChiral lactam 2 and three chiral 3-amino alcohols 3-5 have been synthesized and characterized by Sspectroscopic techniques. Regioselective ring opening reaction of chiral styrene oxide by an amine nucle-ophile was confirmed by X-ray diffraction data. Ligand 2-4 crystallizes in the tetragonal, orthorhombic and tetragonal crystal lattice system respectively. Ligands 2-6 have been used as potential inhibitors for protein tyrosine phosphatase 1B enzyme (PTP1B). The potential inhibitor effect of these molecules to the target protein was investigated by Dock and molecular dynamics calculations. Dock score analysis and Lipinski parameters suggested that ligands 1,2,4-6 are potential inhibitors towards PTP1B, thus indicating that the residues Arg24, Arg254 and Met258, Asp29 in the second active site of PTP1B are essential for the high selectivity of inhibitors. The results indicate that the polar hydrogen bonding interacts with Asp29, Gln102, and the amino acid residues of PTP1B are responsible for governing inhibitory potency of ligands 1-6. (C) 2017 Elsevier Ltd. All rights reserved.
