Biyoinformatik ve Genetik Bölümü Koleksiyonu

Permanent URI for this collectionhttps://hdl.handle.net/20.500.12469/46

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Citation - WoS: 17
Citation - Scopus: 20
In Silico Design of Novel and Highly Selective Lysine-Specific Histone Demethylase Inhibitors
(Scientific Technical Research Council Turkey-Tubitak, 2011) Akdoğan, Ebru Demet; Erman, Burak; Yelekçi, Kemal
Histone lysine-specific demethylase (LSD1) is involved in a wide range of epigenetic processes and plays important roles in gene silencing DNA transcription DNA replication DNA repair and heterochromatin formation. Its active site shows a resemblance to those of 2 homologous enzymes monamine oxidase A and B (MAO-A and MAO-B.) In the present work starting from suitable scaffolds and generating thousands of structures from them 10 potential inhibitors were obtained with structural and physicochemical properties selectively suitable for inhibiting LSD1. iLib Diverse software was used to generate the diverse structures and 3 docking tools CDOCKER GOLD and AutoDock were used to find the most probable potential inhibitor based on its binding affinity. The dispositions of the candidate molecules within the organism were checked by ADMET_PSA_2D (polar surface area) versus ADMET_AlogP98 (the logarithm of the partition coefficient between n-octanol and water) and their suitability is discussed. The LSD1 inhibition activities of the candidates were compared with the properties of trans-2-phenylcyclopropylamine (tranylcypromine) and 2-(4-methoxy-phenyl) cyclopropylamine which are the 2 known inhibitors of LSD1.
Citation - WoS: 145
Citation - Scopus: 145
Psychological Correlates of Covid-19 Conspiracy Beliefs and Preventive Measures: Evidence From Turkey
(Springer, 2020) Alper, Sinan; Bayrak, Fatih; Yılmaz, Onurcan
COVID-19 pandemic has led to popular conspiracy theories regarding its origins and widespread concern over the level of compliance with preventive measures. In the current preregistered research, we recruited 1088 Turkish participants and investigated (a) individual differences associated with COVID-19 conspiracy beliefs; (2) whether such conspiracy beliefs are related to the level of preventive measures; and (3) other individual differences that might be related to the preventive measures. Higher faith in intuition, uncertainty avoidance, impulsivity, generic conspiracy beliefs, religiosity, and right-wing ideology, and a lower level of cognitive reflection were associated with a higher level of belief in COVID-19 conspiracy theories. There was no association between COVID-19 conspiracy beliefs and preventive measures while perceived risk was positively and impulsivity negatively correlated with preventive measures. We discuss the implications and directions for future research.
Citation - WoS: 7
Citation - Scopus: 6
Investigation of Pst-Mwcnt Concentration on Epoxyacrylate Photopolymerization and Conductivity of Polymer Films
(Elsevier Science SA, 2013) Doğruyol, Zekeriya; Temel, Gökhan; Doğruyol, Sevnur Keskin; Pekcan, Önder; Arsu, Nergis
Photopolymerization kinetics and conductivity changes of epoxyacrylate composites for various loading modified PSt-MWCNT weight fractions changing from 0.0025 to 0.2 wt.% were evaluated by performing photo differential scanning calorimetry (photo-DSC) and four point conductivity measurements. 0.2% PSt-MWCNT additive polymeric films had their electrical conductivity boosted by 6% more than non-additive polymeric films. (C) 2012 Elsevier B.V. All rights reserved.
Citation - WoS: 1
Citation - Scopus: 1
The Role of Pyranine in Characterization of Paam-Kappa C Composites by Using Fluorescence Technique
(Springer/Plenum Publishers, 2011) Evingür, Gülşen Akın; Pekcan, Önder
Polyacrylamide (PAAm) doped by kappa-carrageenan (kappa C) gels were prepared with various amounts of kappa C varying in the range between 0 wt.% and 3 wt.%. Steady-state fluorescence (SSF) technique was employed for studying sol-gel transition and swelling of PAAm-kappa C composite gels which were prepared by free-radical crosslinking copolymerization. Pyranine was introduced as a fluorescence probe. Pyranine molecules start to bind to acrylamide polymer chains upon the initiation of the polymerization thus the spectra of the bonded pyranines shift to the shorter wavelengths. Fluorescence spectra from the bonded pyranines allow one to monitor the sol-gel transition and to test the universality of the sol-gel transition as a function of some kinetic parameters like polymer concentration. Observations around the gel point t (c) for PAAm-kappa C composite gels showed that the gel fraction exponent beta obeyed the percolation result for low kappa C (< 2.0 wt. %) however classical results were produced at higher kappa C (> 2.0 wt.%). On the other hand fluorescence intensity of pyranine was measured during in situ swelling process at various amounts of kappa C and it was observed that fluorescence intensity values decreased as swelling is proceeded. Li-Tanaka equation was used to determine the swelling time constants tau and cooperative diffusion coefficients D.
Citation - WoS: 4
Conductivity Percolation of Carbon Nanotubes in Polyacrylamide Gels
(Intech Europe, 2011) Pekcan, Önder; Evingür, Gülşen Akın
[Abstract Not Available]
Citation - WoS: 13
Citation - Scopus: 13
In Situ Steady State Fluorescence (ssf) Technique To Study Drying of Paam Hydrogels Made of Various Cross-Linker Contents
(Elsevier Science, 2009) Evingür, Gülşen Akın; Aktas, Demet Kaya; Pekcan, Önder
Drying experiments of polyacrylamide (PAAm) gels were performed using steady-state fluorescence (SSF) spectrometer. Pyranine (P) was introduced as a fluorescence probe and intensity of P from various crosslinker content gel samples was monitored. It was observed that the intensity of P increased during the in situ drying processes. Gravimetrical and volumetric experiments were also performed. An empirical model was derived and introduced to determine the desorption coefficient D of water molecules from the drying PAAm gels. It is observed that D increased as the cross-linker content was increased. (c) 2008 Elsevier B.V. All rights reserved.
Citation - WoS: 6
Citation - Scopus: 7
Drying of Polyacrylamide Composite Gels Formed With Various Kappa- Carrageenan Content
(Springer/Plenum Publishers, 2011) Evingür, Gülşen Akın; Pekcan, Önder
Drying of polyacrylamide (PAAm)-kappa-carrageenan (kappa C) composite gels were monitored by using steady-state fluorescence technique. Disc shaped gels were formed from acrylamide (AAm) and N N'- methylenebisacrylamide(Bis) with various kappa- carrageenan (kappa C) contents by free radical crosslinking copolymerization in water. Pyranine (P) was doped as a fluorescence probe and scattered light I (sc) and fluorescence intensities I were monitored during drying of these gels. It is observed that fluorescence intensity of pyranine increased as drying time is increased for all samples. The increase in I was modeled using Stern- Volmer equation and diffusion with moving boundary. It is found that desorption coefficient D decreased as kappa C contents were increased. Supporting gravimetrical and volumetric experiments were also carried out during drying of PAAm- kappa C composite gels.
Citation - WoS: 54
Citation - Scopus: 66
Synthesis Molecular Modeling in Vivo Study and Anticancer Activity of 124-Triazole Containing Hydrazide-Hydrazones Derived From (s)-Naproxen
(Wiley-VCH Verlag GmbH, 2019) Han, Muhammed İhsan; Bekçi, Hatice; Uba, Abdullahi İbrahim; Yıldırım, Yeliz; Karasulu, Ercüment; Cumaoğlu, Ahmet; Karasulu, Hatice Y.; Yelekçi, Kemal; Yılmaz, Ozguer; Küçükgüzel, Şükriye Güniz
A new series of 124-triazole containing hydrazide-hydrazones derived from (S)-naproxen (7a-m) was synthesized in this study. The structures of these compounds were characterized by spectral (Fourier-transform infrared spectroscopy H-1-nuclear magnetic resonance (NMR) C-13-NMR and high-resolution electron ionization mass spectrometry) methods. Furthermore molecular modeling of these compounds was studied on human methionine aminopeptidase-2. All synthesized compounds were screened for anticancer activity against three prostate cancer cell lines (PC3 DU-145 and LNCaP) using the 3-(45-dimethylthiazol-2-yl)-5-(3-carboxymethoxyphenyl)-2-(4-sulfophenyl)-2H-tetrazolium colorimetric method. Compound 7a showed the best activity against the PC3 DU-145 and LNCaP cancer cell lines with IC50 values of 26.0 34.5 and 48.8 mu M respectively. Compounds 7b 7k and 7m showed anticancer activity against cancer cell lines PC3 and DU-145 with IC50 values of 43.0 36.5 29.3 mu M and 49.8 49.1 31.6 mu M respectively. Compounds 7f and 7g showed anticancer activity against PC3 cells with IC50 values of 43.4 and 34.5 mu M respectively. To assess the biodistribution in mice of IRDye800 dye-labeled compound 7a or 100 mu M of free dye was injected intravenously into the mice's tail. In vivo images were taken with in vivo imaging system spectrum device at 60 120 180 240 300 and 360 min after injection. At the end of 360 min ex vivo studies were carried out to determine in which organs the dye was accumulated in the urogenital system. Ex vivo studies showed that the accumulation of compound 7a in the prostate is greater than that of the free dye and it is concluded that compound 7a may be promising for the treatment of prostate cancer..
Classification of Distinct Conformers of Beta < 2-Adrenergic Receptor (beta 2-Ar) Based on Binding Affinity of Ligands Through Docking Studies
(Amer Chemical Soc, 2016) Akten, Ebru Demet; Dilcan, Gonca
B2AR reseptörü, akciğerlerin rahatlamasında ve kardiyovasküler fizyolojide rol oynamasıyla önemli bir ilaç hedefidir. Bu çalışmada, çeşitli B2AR konformasyonlarını aktif veya inaktif olarak sınıflandırmak amacıyla, aktivitesi bilinen ligantlar seçilerek onların bağlanma şekillerine göre bir sınıflandırma stratejisi oluşturulmuştur. Önceki bir çalışmada gerçekleştirilen, reseptörün inaktif halinin 2.8 μs'lik MD simülasyonunda, ligandın bağlanma bölgesinin farklı konformasyonları elde edilmiştir. Snapshotlar derlenerek bağlanma bölgesindeki beş anahtar rezidünün RMSD değerlerine göre gruplandırılmıştır. Toplamda 13 farklı konformasyon elde edilmiş ve 5 agonist, 4 ters agonist ve 4 antagonist molekülü her bir konformasyona ayrı ayrı ve 7 farklı skor fonksiyonu kullanılarak dock edilmiştir. En iyi yerleşen konformasyonlar bağlanma bölgesindeki anahtar rezidülerle olan yakınlığına göre seçilmiş ve hesaplanmıştır. Anahtar bölgeye yaklaşamayanlar elenmiş, kalanlar ise skor değerlerine göre sıralanmıştır. Bu sınıflandırma, kritik değerlendirme yapabilmek için MD konformasyonlarından önce aktivitesi bilinen aktif/inaktif kristal yapılara uygulanmıştır. Her skor fonksiyonu tarafından seçilen ve ilk 5'te bulunan MD konformasyonları aktif ve inaktif olarak sınıflandırılmıştır. Son olarak, MD konformasyonlarının ayırt ediciliğini analiz edebilmek için, seçilen bu konformasyonlar ile küçük bir dataset kullanılarak sanal tarama yapılmıştır. MD konformasyonlarının inaktif kristal yapıya göre antagonist/ters agonistler için daha seçici olduğu gözlemlenmiştir. Reseptörün alternatif konformasyonlarını üretmek ve onları sınıflandırmak, genellikle tek bir snaphot X-ray örneği ile sınırlandırılmış ilaç tasarımı çalışmalarında önemli rol oynamaktadır.
Citation - WoS: 3
Citation - Scopus: 3
Recent Advances in the Application of the Shell Model Monte Carlo Approach To Nuclei
(IOP Publishing Ltd, 2015) Alhassid, Yoram; Bonett-Matiz M.; Mukherjee, A.; Nakada, Hitoshi; Özen, Cem
The shell model Monte Carlo (SMMC) method is a powerful technique for calculating the statistical and collective properties of nuclei in the presence of correlations in model spaces that are many orders of magnitude larger than those that can be treated by conventional diagonalization methods. We review recent advances in the development and application of SMMC to mid-mass and heavy nuclei.
Citation - WoS: 4
Citation - Scopus: 3
Drying of Polyacrylamide-Multiwalled Carbon Nanotube (mwnt) Composites With Various Mwnts Contents: a Fluorescence Study
(Walter De Gruyter Gmbh, 2013) Evingür, Gülşen Akin; Pekcan, Önder
We studied the drying of polyacrylamide (PAAm)-multiwalled carbon nanotube (MWNT) composites prepared by free radical crosslinking copolymerization in water with a steady state fluorescence technique. Composite gels were prepared at room temperature with pyranine (Py) doped as a fluorescence probe. Drying experiments were performed in air at various MWNT contents by real time monitoring of the Py fluorescence intensity (I) which increased as the drying proceeded. The Stern-Volmer equation combined with the moving boundary diffusion model was used to explain the behavior of I during drying. It was observed that the desorption coefficient (D) increased as the temperature increased. Drying energies (Delta E) were measured for the drying processes for each MWNT content gel by using fluorescence gravimetrical and volumetric methods. It is understood that Delta E values decrease by increasing MWNT content until 1 wt % MWNT and then increase above the level of this threshold value. The energy of drying is strongly correlated with the MWNT content in the composite. Delta E drops to its lowest value at which conducting cluster starts to appear.
Citation - WoS: 3
Citation - Scopus: 3
The Neural Gamma(2)alpha(1)beta(2)alpha(1)beta(2) Gamma Amino Butyric Acid Ion Channel Receptor: Structural Analysis of the Effects of the Ivermectin Molecule and Disulfide Bridges
(Springer, 2018) Ayan, Meral; Eşsiz, Şebnem
While similar to 30% of the human genome encodes membrane proteins only a handful of structures of membrane proteins have been resolved to high resolution. Here we studied the structure of a member of the Cys-loop ligand gated ion channel protein superfamily of receptors human type A gamma(2)alpha(1)beta(2)alpha(1)beta(2) gamma amino butyric acid receptor complex in a lipid bilayer environment. Studying the correlation between the structure and function of the gamma amino butyric acid receptor may enhance our understanding of the molecular basis of ion channel dysfunctions linked with epilepsy ataxia migraine schizophrenia and other neurodegenerative diseases. The structure of human gamma(2)alpha(1)beta(2)alpha(1)beta(2) has been modeled based on the X-ray structure of the Caenorhabditis elegans glutamate-gated chloride channel via homology modeling. The template provided the first inhibitory channel structure for the Cys-loop superfamily of ligand-gated ion channels. The only available template structure before this glutamate-gated chloride channel was a cation selective channel which had very low sequence identity with gamma aminobutyric acid receptor. Here our aim was to study the effect of structural corrections originating from modeling on a more reliable template structure. The homology model was analyzed for structural properties via a 100 ns molecular dynamics (MD) study. Due to the structural shifts and the removal of an open channel potentiator molecule ivermectin from the template structure helical packing changes were observed in the transmembrane segment. Namely removal of ivermectin molecule caused a closure around the Leu 9 position along the ion channel. In terms of the structural shifts there are three potential disulfide bridges between the M1 and M3 helices of the gamma(2) and 2 alpha(1) subunits in the model. The effect of these disulfide bridges was investigated via monitoring the differences in root mean square fluctuations (RMSF) of individual amino acids and principal component analysis of the MD trajectory of the two homology models-one with the disulfide bridge and one with protonated Cys residues. In all subunit types RMSF of the transmembrane domain helices are reduced in the presence of disulfide bridges. Additionally loop A loop F and loop C fluctuations were affected in the extracellular domain. In cross-correlation analysis of the trajectory the two model structures displayed different coupling in between the M2-M3 linker region protruding from the membrane and the beta 1-beta 2/D loop and cys-loop regions in the extracellular domain. Correlations of the C loop which collapses directly over the bound ligand molecule were also affected by differences in the packing of transmembrane helices. Finally more localized correlations were observed in the transmembrane helices when disulfide bridges were present in the model. The differences observed in this study suggest that dynamic coupling at the interface of extracellular and ion channel domains differs from the coupling introduced by disulfide bridges in the transmembrane region. We hope that this hypothesis will be tested experimentally in the near future.
Citation - WoS: 53
Citation - Scopus: 64
Synthesis of Some Novel Hydrazone and 2-Pyrazoline Derivatives: Monoamine Oxidase Inhibitory Activities and Docking Studies
(Pergamon-Elsevier Science Ltd, 2014) Evranos-Aksoz, Begum; Yabanoglu-Ciftci, Samiye; Ucar, Gulberk; Yelekçi, Kemal; Ertan, Rahmiye
A novel series of 2-pyrazoline and hydrazone derivatives were synthesized and investigated for their human monoamine oxidase (hMAO) inhibitory activity. All compounds inhibited the hMAO isoforms (MAO-A or MAO-B) competitively and reversibly. With the exception of 5i which was a selective MAO-B inhibitor all derivatives inhibited hMAO-A potently and selectively. According to the experimental K-i values compounds 6e and 6h exhibited the highest inhibitory activity towards the hMAO-A whereas compound 5j which carries a bromine atom at R-4 of the A ring of the pyrazoline appeared to be the most selective MAO-A inhibitor. Tested compounds were docked computationally into the active site of the hMAO-A and hMAO-B isozymes. The computationally obtained results were in good agreement with the corresponding experimental values. (C) 2014 Elsevier Ltd. All rights reserved.
Citation - WoS: 11
Citation - Scopus: 11
The Ws(2)dependence on the Elasticity and Optical Band Gap Energies of Swollen Paam Composites
(Sage Publications, 2020) Evingür, Gülsen Akın; Sağlam, Nafia Alara; Çimen, Büşra; Uysal, Bengü Özuğur; Pekcan, Önder
New generation nano-filler polymer composites have many applications including biomedical, electronic and maritime related applications because of their mechanical, electronic and optical properties. The properties of composites were investigated as a function of nano-filler content. Among these, tungsten disulfide (WS2) has the potential to be used as a component in electronic devices owing to its high electron mobility and easily tunable optical band gap energy. Tungsten disulfide (WS2)- Polyacrylamide (PAAm) composite was prepared using free radical co-polymerization and wet laboratory methods with WS(2)content. Composites were characterized for mechanical and optical properties using an Elasticity Instrument and UV-vis Spectrophotometer, respectively. Elastic modulus was modeled by a statistical thermodynamics model. Tauc's and Urbach's Tail model for direct transition were used to model for the optical band gap. In this study, the swelling and WS(2)effect on the optical band gap and elasticity of WS2- PAAm composites were investigated. It was observed that the elasticity presented a reversed behavior of optical band gap energies with respect to WS(2)content. For the applications of nano-filler doped polymer composites in flexible electronic devices, WS(2)content strongly influences the mechanical and optical properties.
Citation - Scopus: 4
Comparison of Cation Effects on Phase Transitions of Kappa and Iota Carrageenan
(European Polymer Federation, 2010) Tari, Özlem; Pekcan, Önder
Phase transitions of kappa and iota carrageenan in KCl NaCl and CaCl2 solutions were separately studied during heating and cooling processes by using fluorescence technique. Scattered light I-SC and fluorescence intensity I was monitored against temperature to determine the critical transition temperatures and exponents. Kappa and iota carrageenans with monovalent (KCl NaCl) salt system presented only coil to double helix (c-h) and double helix to coil (h-c) transitions upon cooling and heating processes respectively. Two transition regions were observed in both heating and cooling of the iota carrageenan in CaCl2 solution while in kappa carrageenan only (c-h) and (h-c) transitions was detected. During heating dimers decompose into double helices by making (d-h) transition. At the high temperature region (h-c) transition takes place. During cooling back transitions repeat themselves. A hysteresis was observed between (h-c) and (c-h) for the kappa and iota carrageenan salt system (except CaCl2) respectively. Dimer to double helix (d-h) and double helix to dimer (h-d) transitions were observed for iota carrageenan in CaCl2 salt. The gel fraction exponent beta was measured and found to be in accord with the classical Flory-Stockmayer Model for both kappa and iota carrageenan salt systems.
Citation - WoS: 8
Citation - Scopus: 7
Fractal Dimensions of Kappa-Carrageenan Gels During Gelation and Swelling
(Taylor & Francis Inc, 2018) Kara, Selim; Arda, Ertan; Pekcan, Önder
A photon scattering technique for research on the sol-gel and gel-sol transitions in kappa-carrageenan-water systems with various carrageenan contents (CC) was utilized for characterizing the fractal dimensions during gelation and swelling. It was observed that the scattered photon intensity I-sc increased at all temperatures with an increase in the CC when I-sc was monitored against temperature. Additionally the sol-gel transition temperatures were found to be much lower than the gel-sol transition temperatures causing hysteresis of the phase transition loops. I-sc increased with an increase in CC at all test temperatures which is attributed to the formation of a fractal-like carrageenan gel. After drying the gels were used in swelling experiments where the gels were immersed in water at room temperature reswelling to the original structure. It was observed that I-sc from the carrageenan gels increased as the CC was increased. The fractal dimension d during gelation was found to increase as the gelation temperature was increased. On the other hand the d values during swelling decreased as the swelling time was increased.
Citation - WoS: 5
Citation - Scopus: 7
Calculating Level Densities of Heavy Nuclei by the Shell Model Monte Carlo Method
(Academic Press Inc Elsevier Science, 2014) Alhassid, Yoram; Özen, Cem; Nakada, Hitoshi
The microscopic calculation of nuclear level densities in the presence of correlations is a difficult many-body problem. The shell model Monte Carlo method provides a powerful technique to carry out such calculations using the framework of the configuration-interaction shell model in spaces that are many orders of magnitude larger than spaces that can be treated by conventional methods. We present recent applications of the method to the calculation of level densities and their collective enhancement factors in heavy nuclei. The calculated level densities are in close agreement with experimental data.
Citation - WoS: 8
Citation - Scopus: 8
Elastic Properties of a Swollen Paam-Nipa Copolymer With Various Nipa Contents
(Taylor & Francis, 2014) Evingür, Gülşen Akin; Pekcan, Önder
Copolymer based on cross-linked polyacrylamide (PAAm) having N-isopropylacrylamide (NIPA) was prepared and their elastic properties were studied as a function of NIPA contents. NIPA content dependency of the shear modulus S of the PAAm-NIPA copolymers due to volume phase transition was measured using tensile testing technique at 30 degrees C. It was observed that its shear modulus and toughness were found to be strongly dependent on NIPA content. It is understood that the shear modulus was found to increase with NIPA contents keeping constant temperature at 30 degrees C. Elastic properties of the PAAm-NIPA copolymers show compositional dependence.
Citation - WoS: 2
Citation - Scopus: 3
Mapping the Two-Component Atomic Fermi Gas To the Nuclear Shell-Model
(Springer, 2014) Özen, Cem; Zinner, Nikolaj Thomas
The physics of a two-component cold Fermi gas is now frequently addressed in laboratories. Usually this is done for large samples of tens to hundreds of thousands of particles. However it is now possible to produce few-body systems (1-100 particles) in very tight traps where the shell structure of the external potential becomes important. A system of two-species fermionic cold atoms with an attractive zero-range interaction is analogous to a simple model of nucleus in which neutrons and protons interact only through a residual pairing interaction. In this article we discuss how the problem of a two-component atomic Fermi gas in a tight external trap can be mapped to the nuclear shell-model so that readily available many-body techniques in nuclear physics such as the Shell-Model Monte Carlo (SMMC) method can be directly applied to the study of these systems. We demonstrate an application of the SMMC method by estimating the pairing correlations in a small two-component Fermi system with moderate-to-strong short-range two-body interactions in a three-dimensional harmonic external trapping potential.
Citation - WoS: 49
Citation - Scopus: 53
New Azole Derivatives Showing Antimicrobial Effects and Their Mechanism of Antifungal Activity by Molecular Modeling Studies
(Elsevier France-Editions Scientifiques Medicales Elsevier, 2017) Doğan, İnci Selin; Saraç, Selma; Sarı, Suat; Kart, Didem; Eşsiz, Şebnem; Vural, İmran; Dalkara, Sevim
Azole antifungals are potent inhibitors of fungal lanosterol 14 alpha demethylase (CYP51) and have been used for eradication of systemic candidiasis clinically. Herein we report the design synthesis and biological evaluation of a series of 1-phenyl/1-(4-chlorophenyl)-2-(1H-imidazol-1-yl) ethanol esters. Many of these derivatives showed fungal growth inhibition at very low concentrations. Minimal inhibition concentration (MIC) value of 15 was 0.125 mu g/mL against Candida albicans. Additionally some of our compounds such as 19 (MIC: 0.25 mu g/mL) were potent against resistant C. glabrata a fungal strain less susceptible to some first-line antifungal drugs. We confirmed their antifungal efficacy by antibiofilm test and their safety against human monocytes by cytotoxicity assay. To rationalize their mechanism of action we performed computational analysis utilizing molecular docking and dynamics simulations on the C. albicans and C. glabrata CYP51 (CACYP51 and CGCYP51) homology models we built. Leu130 and T131 emerged as possible key residues for inhibition of CGCYP51 by 19. (C) 2017 Elsevier Masson SAS. All rights reserved.

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