IKU DSpace :: Browsing by Author "Özel, Ayşen E."

Browsing by Author "Özel, Ayşen E."

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Open Access
Alzheimer Hastalığı Tedavisinde Etkili Cyclo(Phe-Phe) Dipeptidinin Konformasyon Analizi
(Yüzüncü Yıl Üniversitesi Fen Bilimleri Enstitüsü, 2021) Çelik, Sefa; Özel, Ayşen E.; AKYÜZ, SEVİM
Cyclo(Phe-Phe) dipeptidi Alzheimer hastalığı tedavisinde etkili bir dipeptitdir. Bu çalışmada Cyclo(Phe-Phe) dipeptidinin 3-Boyutlu yapısı teorik konformasyon analizi (TKA) metodu ile belirlenmiştir. Konformasyon analizinde, Ramachandran haritalarından yararlanılarak ve yan-zincir dihedral açıları (χ) yardımıyla tüm olası konformasyonlar belirlenmiştir. Bu haritalar kullanılarak programa girilen başlangıç dihedral açılarla, konformasyon analizi sonunda hesaplanan dihedral açılar karşılaştırmalı olarak verilerek tablolaştırılmıştır. Hesaplama sonucunda dipeptidin en kararlı beş konformasyonunun toplam enerjileri ve toplam enerjilerine katkı sağlayan van der Waals, elektrostatik, hidrojen bağ ve torsiyon enerjileri ayrı ayrı hesaplanmıştır. Ek olarak, en minimum enerjili konformasyon Gaussian03 programı ile DFT metodu kullanılarak optimize edilmiştir. Belirlenen optimize geometri ile konformasyon analizi sonrasında elde edilen geometri karşılaştırılmıştır.
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Calculation and analysis of IR spectrum of 2-aminopyridine
(Elsevier, 1999-05-25) Akalın, Elif; Büyükmurat, Y.; Özel, Ayşen E.; Akyüz, Sevim; 46357; 110745; 10127
Normal coordinate analysis of 2-aminopyridine (2AP) and ND2-pyridine have been performed in valance force field approximation. 2AP was taken as planar because of the low barrier to amino group inversion. The IR absorption intensities have been calculated and the electro–optical parameters (EOP) were fitted to experimental data in order to produce the experimental relative intensities. The created force field and EOP reproduce the IR spectrum of the molecule studied well.
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Comparative Study of Antitumor Active Cyclo(Gly-Leu) Dipeptide: A Computational and Molecular Modeling Study
(Elsevier Science Bv, Po Box 211, 1000 AE Amsterdam, Netherlands, 2016-03) Çelik, Sefa; Özel, Ayşen E.; Akyüz, Sevim; 110745; 10127
The conformational behavior and vibrational spectra of cyclo(Gly-Leu) dipeptide, which is an important biological active compound and a therapeudic agent, have been investigated by computational methods. The theoretically possible stable conformers of free cyclo(Gly-Leu) dipeptide in electronic ground state were obtained by performing conformational analysis following DFT calculations. Further, to predict the intermolecular hydrogen bonding interactions in solid phase, various dimer structures were modeled. The optimized geometry and the wavenumbers for cyclo(Gly-Leu) and its dimers have been calculated by DFT method with B3LYP functional, 6-31++G(d,p) basis set. The complete assignment of the bands was performed based on the potential energy distributions (PED%) and experimental wavenumber shifts upon N-deuteration. General agreements between the observed and calculated frequencies are shown. Chemical interpretation of hyperconjugative interactions was carried out by natural bond orbital (NBO) analysis. Finally, HOMO and LUMO energy levels have been calculated. (C) 2016 Elsevier B.V. All rights reserved.
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Conformational Analysis And Vibrational Spectroscopic İnvestigation Of L-Alanyl-L-Glutamine Dipeptide
(Ios Press, Nieuwe Hemweg 6B, 1013 Bg Amsterdam, Netherlands, 2010) Özel, Ayşen E.; Akyüz, Sevim; Çelik, Sefa; Kecel, Serda; TR110526; TR10127; TR110147; TR110745
In this study conformational behavior of anticancer chemotherapy dipeptide Ala-Gln and its dimers have been investigated by molecular mechanic and ab-initio calculations. The calculations on Ala-Gln dipeptide as a function of side chain torsion angles, enable us to determine their energetically preferred conformations. The relative positions of the side chain residues of the stable conformations of dipeptide were obtained, depending on the obtained conformational analysis results. The lowest energy conformation of the dipeptide has been determined by using the Ramachandran maps (Biopolymers 6 (1963), 1494; J. Mol. Biol. 7 (1963), 95) and compared with the quantum chemical ab-initio results. The geometry optimization, vibrational wavenumbers and intensity calculations of Ala-Gln dipeptide were carried out with the Gaussian03 program by using DFT with B3LYP functional and 6-31++G(d,p) basis set. The IR (4000-400 cm(-1)) and Raman spectra of the Ala-Gln dipeptide have been reported in solid phase, and compared with the theoretical vibrational data.
Open Access
Cyclo(Tyr-Tyr) Dipeptidinin Teorik IR, Raman ve Moleküler Yapı Analizi
(Süleyman Demirel Üniversitesi, 2021) Çelik, Sefa; AKYÜZ, SEVİM; Özel, Ayşen E.
Bu çalışmada HT-29, Hela ve MCF-7 hücre hatlarına karşı antikanser etkigösteren Cyclo(Tyr-Tyr) dipeptidinin olası en kararlı yedi konformasyonu tirozinaminoasitlerinin χ yan zincir dihedral açılarına bağlı olarak konformasyon analiziyapılarak belirlenmiştir. Konformasyon analizi sonrasında belirlenenkonformasyonlara ait geometrik yapılar, yan zincire ait dihedral açıdaki değişimlerve konformerlerin toplam ve bağıl enerjileri ile bu konformasyonların toplamenerjilerine katkı sağlayan van der Waals, elektrostatik, torsiyon enerji katkılarıayrı ayrı hesaplanmıştır. Konformasyon analizi ile belirlenen en kararlı konformer,Gaussian03 programı kullanılarak, DFT (Density Functional Teory), B3LYPfonksiyoneli ve 6-31++G(d,p) baz seti ile optimize edilmiş ve optimize yapınıntemel titreşim dalga sayıları aynı teori düzeyinde hesaplanmıştır. Ayrıca, IRşiddetleri, Raman aktiviteleri, potansiyel enerji dağılımları MOLVIB programıkullanılarak saptanmış, Simirra programı ile ölçeklendirilmiş Raman aktiviteleri,Raman şiddetlerine dönüştürülmüştür. Ek olarak bu dipeptidin dimerik formuoluşturulmuş ve DFT/B3LYP/6-31G(d,p) teori düzeyinde optimize edilerek halkayapıya ait w, φ, Ψ dihedral açıları monomer form ile karşılaştırmalı olarakverilmiştir. Dimerik yapının oluşumunda rol oynayan moleküller arası hidrojenbağları belirlenmiştir.
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Dielectric and Raman spectroscopy of TlSe thin films
(Elsevier Science Bv, Po Box 211, 1000 AE Amsterdam, Netherlands, 2017-12-15) Özel, Ayşen E.; Değer, Deniz; Çelik, Sefa; Şahin, Yakut; Karabak, Binnur; Akyüz, Sevim; Ulutaş, Hulusi Kemal; 110745; 110147; 10127; 125287
In this report, the results of Dielectric and Raman spectroscopy of TlSe thin films are presented. The films were deposited in different thicknesses ranging from 290 angstrom to 3200 angstrom by thermal evaporation method. The relative permittivity (dielectric constant epsilon(r)') and dielectric loss (epsilon(r)'') of TlSe thin films were calculated by measuring capacitance (C) and dielectric loss factor (tan delta) in the frequencies ranging between 10(-2) Hz-10(7) Hz and in the temperature ranging between 173 K and 433 K. In the given intervals, both the dielectric constant and the dielectric loss of TlSe thin films decrease with increasing frequency, but increase with increasing temperature. This behavior can be explained as multicomponent polarization in the structure. The ac conductivity obeys the omega(s) law when s (s < 1). The dielectric constant of TlSe thin films is determined from Dielectric and Raman spectroscopy measurements. The results obtained by two different methods are in agreement with each other. (C) 2017 Elsevier B.V. All rights reserved.
Open Access
Evaluation of Anti-Cancer and Anti-Covid-19 Properties of Cationic Pentapeptide Glu-Gln-Arg-Pro-Arg, From Rice Bran Protein and Its D-Isomer Analogs Through Molecular Docking Simulations
(Elsevier Science Inc., 2021) Gasymov, Oktay K.; Çelik, Sefa; Ağaeva, Gülşen; AKYÜZ, SEVİM; Keçel-Gündüz, Serda; Qocayev, Niftali M.; Özel, Ayşen E.; Ağaeva, Ülker; Bakhishova, Matanat; Aliyev, Jamil A.
Bioactive peptides derived from food proteins are becoming increasingly popular due to the growing awareness of their health-promoting properties. The structure and mechanism of anti-cancer action of pentapeptide GluGln-Arg-Pro-Arg (EQRPR) derived from a rice bran protein are not known. Theoretical and experimental methods were employed to fill this gap. The conformation analysis of the EQRPR pentapeptide was performed first and the obtained lowest energy conformer was optimized. The experimental structural data obtained by FTIR and CD spectroscopies agree well with the theoretical results. D-isomer introduced one-by-one to each position and all D-isomers of the peptide were also examined for its possible anti-proteolytic and activity enhancement properties. The molecular docking revealed avid binding of the pentapeptide to the integrins alpha(5)beta(1) and alpha(IIb)beta(3), with K-d values of 90 nM and 180 nM, respectively. Moreover, the EQRPR and its D-isomers showed strong binding affinities to apo-and holo-forms of M-pro, spike glycoprotein, ACE2, and dACE2. The predicted results indicate that the pentapeptide may significantly inhibit SARS-CoV-2 infection. Thus, the peptide has the potential to be the leading molecule in the drug discovery process as having multifunctional with diverse biological activities.
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Experimental, Ab İnitio And Density Functional Theory Studies On Sulfadiazine
(Elsevier Science Bv, Po Box 211, 1000 Ae Amsterdam, Netherlands, 2009-04-30) Öğrüç Ildız, Gülce; Akyüz, Sevim; Özel, Ayşen E.; TR10127; TR107326; TR110745
In the present study, combined experimental and computational study on molecular vibrations of free sulfadiazine has been reported. The theoretically possible stable conformers of free sulfadiazine molecule in electronically ground state were searched by means of torsion potential energy surfaces scan studies through C1-C7-S8-N9, C7-S8-N9-C10 and S8-N9-C10-N11 dihedral angles, at both semi-empirical PM3 and B3LYP/3-21G levels of theory. The final geometrical parameters for the obtained stable conformers were determined by means of geometry optimization carried out at ab initio HF/6-31G++(d,p) and DFT/B3LYP/6-31G++(d,p) theory levels. The harmonic and anharmonic vibrational wavenumbers and IR intensities were calculated at the same theory levels used in geometry optimization. The modes of the fundamental vibrations were characterized depending on their the total energy distribution (TED%). In order to fit the calculated harmonic wavenumbers to experimental ones, dual scale factors were used. The experimental infrared and Raman spectra of sulfadiazine in solid phase have been measured and compared with the calculated vibrational spectra of each conformer. (C) 2009 Elsevier B.V. All rights reserved.
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FT IR and Laser Raman Spectroscopic Investigation of Transition Metal Halide Complexes of Benzidine
(Elsevier, 1997-03) Akyüz, Sevim; Bulat, Taner; Özel, Ayşen E.; Başar, Gönül; 10127; 110745; 10568
FT-IR and Raman spectra of MX2Bzn {where M=Mn or Co, X=Cl; M=Cd, X=Cl or I; and Bzn=benzidine; C12H8(NH2)2} complexes have been investigated in the region between 200–4000 cm−1 and all the bands observed are assigned. Spectroscopic investigation indicates that benzidine molecules are bound to metal through both nitrogen lone pairs and bidentate ligands. It is found that benzidine molecules are centrosymmetric in the complexes. Coordination effects on internal modes of benzidine, particularly on the NH2 group vibrations are discussed. The general influence of the metal on the state of the coordinated amino-group is found to be similar to the characteristics of the aniline complexes.
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FT-IR and Raman Spectroscopic and Quantum Chemical Studies of Zinc Halide Complexes with 2,2 '-Biquinoline
(ELSEVIER SCIENCE BV, PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS, 2008-11-20) Özel, Ayşen E.; Keçel, Serdal; Akyüz, Sevim; TR10127; TR110745
The molecular structure, vibrational frequencies and the corresponding vibrational assignment of Zn(biq)X-2 (X = CI and Br; biq = 2,2'-biquinoline) have been studied by employing the hybrid density functional theory (B3LYP) method and the complete basis set (DFT) method together with the 6-31G(d,p) basis set for X = Cl and Br. The FT-IR (400-4000 cm(-1)) and Raman (100-3200 cm(-1)) spectra of compounds were recorded and compared with that of the calculated spectra, which allowed authors to assign most of the observed bands. It was demonstrated that cis conformer is suitable for the Zn(biq)X2 Compounds. The fundamental vibrational modes were characterized by their total energy distribution. The coordination effects on vibrational wavenumbers of biq were discussed in detail. (C) 2008 Elsevier B.V. All rights reserved.
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Infrared And Raman Spectroscopic And Quantum Chemical Investigations Of Zinc Halide Complexes Of 3-Aminoquinoline
(Elsevier Science Bv, Po Box 211, 1000 Ae Amsterdam, Netherlands, 2010-05-26) Özel, Ayşen E.; Çelik, Sefa; Akyüz, Sevim; Keçel, Serda; TR110745; TR110147; TR10127
In this study detailed structure and vibrational spectra of free and coordinated 3-AQ (3-AQ = 3-aminoquinoline; C(9)H(8)N(2)) have been reported. Vibrational wavenumbers of free 3-AQ its Zn halide complexes {Zn(3-AQ)(2)X(2); where X = Cl or Br} and 3-AQ interacting with water molecules have been calculated using a harmonic approach at B3LYP/6-31G(d,p) and B3LYP/6-31++G(d,p) theory levels. The wavenumbers of free 3-AQ have also been calculated using a harmonic approach at B3LYP/6-31++G(d,p) theory levels. The fundamental vibrational modes were characterized by their total energy distribution (TED%). The Zn(3-AQ)(2)X(2) complexes have been prepared for the first time and their vibrational wavenumbers were reported, in comparison with the calculated results. Coordination through the ring nitrogen effects on the vibrational wavenumbers of 3-AQ were investigated and the coordination sensitive modes of 3-AQ were determined. It was found that, the wavenumber-shifts due to complex formation depend on the halogen group and decreases in the order Cl > Br for the Zn(3-AQ)(2)X(2) complexes. (C) 2010 Elsevier B.V. All rights reserved.
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Infrared-spectra and normal-coordinate analysis of quinoline and quinoline complexes
(Elsevier, 2001-05-30) Özel, Ayşen E.; Büyükmurat, Y.; Akyüz, Sevim; 110745; 10127
Normal coordinate analysis was performed on the vibrational spectra data of quinoline and the force field parameters of the free molecule were determined by the refinement of the corresponding parameters of benzene and pyridine molecules. The results of semiempirical (AM1) and ab initio (4-31G∗) calculations were taken into account during the refinement procedure. A partially common and well-transferable force field has been obtained for free quinoline. In order to investigate the coupling peculiarities of the vibrational modes of quinoline by metal–ligand vibrations, the calculated force field parameters of the free ligand were used in calculating the IR spectra of the transition metal (II) quinoline complexes, without any alterations and only force field parameters related to the M–N(Q) bond were introduced. The calculated spectra have been compared with the experimental spectra of the quinoline metal (II) complexes.
Open Access
Interactions Mechanism of Commonly Used Drugs for the Treatment of COVID-19
(Bulletin of the Chemical Society of Ethiopia, 2020) Çelik, Sefa; Demirağ, A. Demet; Özel, Ayşen E.; AKYÜZ, SEVİM
In this study conformation analysis of seven drugs commonly used in the treatment of COVID-19 was performed. The most stable conformers of the drug molecules were used as initial data for docking analysis. Using the Cavityplus program, the probable most active binding sites of both apo and holo forms of COVID-19 main protease enzyme (M-P(ro)) and spike glycoprotein of SARSCoV-2 receptors were determined. The interaction mechanisms of the 7 FDA approved drugs (arbidol, colchicine, dexamethasone, favipiravir, galidesivir, hydroxychloroquine, remdesivir) were examined using the AutoDock Vina program. The six of the seven drugs were found to be more stable in binding to apo form of COVID-19 M-P(ro) and spike glycoprotein. Moreover, a set of molecular mechanics (MM) Poisson-Boltzmann (PB) surface area (SA) calculations on the investigated drugs-protein systems were performed and the estimated binding free energy of remdesivir and the apo form of MP' system was found to be the best. The interaction results of FDA drugs with the apo form of COVID-19 M-P(ro) and spike glycoprotein can play an important role for the treatment of COVID-19.
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Investigations of Archaeological Glass Bracelets and Perfume Bottles Excavated in Ancient Ainos (Enez) by Multiple Analytical Techniques
(Springer, 233 Spring St, New York, Ny 10013 USA, 2018-03) Akyüz, Sevim; Akyüz, Tanıl; Özel, Ayşen E.; Kecel Gündüz, Serda; Başaran, Sait; 10127; 110745; 110526
Fragments of two perfume bottles belonging to the Hellenistic and Roman periods, and five bracelets belonging to the Roman, Byzantine, and Ottoman periods, excavated in the archaeological site of Enez during the excavations in 2000, have been investigated. The samples were analyzed using micro-Raman, FTIR, and energy dispersive X-ray fluorescence techniques, in order to study the ancient technology of glass production and to determine chemical compositions of the basic components and coloring elements of the glassware. All the investigated glasses can be characterized as low-magnesia-soda-lime silicate glasses, whose colors are induced by metal ions. The melting points of the investigated glasses are estimated to be quite close to each other and around 1000A degrees C.
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Micro Raman spectroscopic investigation of the interaction of cultured HCT116 colon cancer cells with alpha-difluoromethylornithine (DFMO), an irreversible inhibitor of ornithine decarboxylase
(2010) Akyüz, Sevim; Özel, Ayşen E.; Balcı, Koray; Akyüz, Tanıl; Çoker Gürkan, Ajda; Arısan, Elif Damla; Ünsal, Zeynep Narçin; 10127; 110745; 125860; 113920; 6125
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Molecular Docking of the Pentapeptide Derived From Rice Bran Protein as Anticancer Agent Inhibiting Both Receptor and Non-Receptor Tyrosine Kinases
(Taylor & Francis Inc., 2022) Gasymov, Oktay K; Keçel-Gündüz, Serda; Çelik, Sefa; AKYÜZ, SEVİM; Özel, Ayşen E.; Ağaeva, Gülşen; Süleymanova, Leman M.; Ağaeva, Ülker; Bakhishova, Matanat; Aliyev, JA
The cationic pentapeptide Glu-Gln-Arg-Pro-Arg (EQRPR) belongs to the family of anti-cancer peptides with significant anti-cancer activity. However, the mechanism by which the peptide performs this activity is unknown. In this study, we explored the pharmaceutical profile of Glu-Gln-Arg-Pro-Arg pentapeptide and revealed its anticancer properties by in silico docking studies. Moreover, the effect of EQRPR behavior of the DPPC membrane was investigated by means of Langmuir monolayer technique and the results were discussed in terms of mutual interactions. To evaluate the binding mechanisms, the pentapeptide and its various D-amino acid substituted analogs were docked to both epidermal growth factor receptor (EGFR) tyrosine kinase and proto-oncogene tyrosine-protein kinase, Fyn. Simultaneous binding of the pentapeptides to both EGFR and Fyn proteins, which are receptor- and non-receptor-kinases, respectively, suggest that these peptides can be an effective agent for cancer treatment. Moreover, to show the potential of the investigated pentapeptides to overcome the generated mutation-related drug resistance to EGFR targeted therapies, molecular docking investigations of EQRPR and all its D-analogs were performed against the prospective targets: Wild type EGFR(WT) and mutant EGFR(T790M). Erlotinib and TAK-285 were used as reference molecules. The strong interaction of the peptide with EGFR(WT) (from -9.24 to -9.75 kcal/mol) and the secondary mutant EGFR(T790M) (from -9.28 to -9.64 kcal/mol) observed in most cancer recurrence cases indicates its good potential to overcome drug resistance in cancer therapy. In addition, the pharmacological properties of the investigated pentapeptides were revealed by in silico ADME (Absorption, Distribution, Metabolism, Excretion) and toxicity analysis. Communicated by Ramaswamy H. Sarma
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Molecular Modeling, DFT Quantum Chemical Analysis, and Molecular Docking on Edotecarin, an Indolocarbazole Anticancer Agent
(Taylor & Francis Ltd., 2022) Çelik, Sefa; AKYÜZ, SEVİM; Özel, Ayşen E.
Edotecarin is an indolocarbazole class antitumor agent that has significant anticancer effects against various types of cancer, especially lung, breast, and stomach cancer.The conformation analysis of the edotecarin was performed using the PM3 method and six stable conformations were obtained.Afterwards the obtained lowest energy conformation was optimized at the DFT/B3LYP/6-31++G(d,p) level of theory. The vibrational wavenumbers, the highest occupied molecular orbital, the lowest unoccupied molecular orbital and molecular electrostatic potential of the most stable conformer of edotecarin were calculated at the DFT/B3LYP/6-31++G(d,p) level of theory.The molecular docking of the edotecarin molecule against DNA, Topoisomerase I, DNA-Topoisomerase I complex,alpha(5)beta(1) and alpha(IIb)beta(3) integrins were performed to reveal its binding modes and binding affinities.
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Molecular Modelling and Vibrational Investigations of Ammonium-Based Ionic Liquid (CLTOAB)
(2019-02-03) Akyüz, Sevim; Çelik, Sefa; Akbayrak, Ali Tuğrul; Özel, Ayşen E.; 10127; 110147; 110745
CLTOAB is an ammonium-based ionic liquid composed of ε-Caprolactam (CL) C6H11NO and tetraoctylammonium bromide (TOAB) (C32H68BrN).In this study, experimental IR and Raman spectra of CLTOAB ionic liquid together with the computational results of the compound have been reported. The optimized geometry, vibrational frequencies, IR intensities and Raman activities of the CLTOAB were calculated using the wb97xd and B3LYP density functional methods combined with the 6-31G(d,p) basis set using Gaussian 03 program. The complete assignment of the bands was performed based on the potential energy distributions (PED%). The HOMO and LUMO analysis is used to determine the charge transfer within the molecule. The Gauge-including atomic orbital 1H-NMR and 13C-NMR chemical shifts calculations were carried out and compared with the experimental data. Furthermore to evaluate interaction between CLTOAB and DNA, molecular docking study was carried out.
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Molecular Structure and Vibrational Assignment of 2-,4-,6-Methylquinoline by Density Functional Theory (DFT) and Ab Initio Hartree-Fock (HF) Calculations
(Elsevier, 2006-11-24) Özel, Ayşen E.; Kecel Gündüz, Serda; Akyüz, Sevim; 110745; 110526; 10127
The molecular geometry, the normal mode frequencies and corresponding vibrational assignments of 2-,4-,6-methylquinoline (2-,4-,6-mq) in the ground state were performed by HF and DFT/B3LYP levels of theory using the 6-31++G(d,p) basis set. Harmonic and anharmonic vibrational frequencies were calculated. The complete assignments were performed on the basis of the total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method by using parallel quantum mechanic solutions program. The general agreements between the observed and calculated frequencies are shown.
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Molecular Structure, Vibrational Spectra, Molecular Docking, and ADMET Study of Cellulose Triacetate II
(Pleiades Publishing Inc., 2020) Çelik, Sefa; Demirağ, A. Demet; Özel, Ayşen E.; AKYÜZ, SEVİM
People have started to look for alternative sources because of the health problems created by petrochemical products used in all areas of human life and environmental problems that remain intact in nature for years. In this study, molecular structure analysis of cellulose triacetate II (CTA II) molecule, obtained from cellulose II and acetate, was carried out. There is an important relationship between the structure and activity of molecules, so it is very important to determine the geometric structure of a molecule. Therefore, using density functional theory (DFT) the most stable molecular geometries of the cellulose triacetate II monomer (C12H18O9) as well as dimer (C24H36O18), which included intermolecular H-bonding, were calculated. The analogous calculations were carried out for the (CTA-II)(2)nano-cluster (C24H34O17), which represents the local structure of CTA-II crystal, and created by binding the two most stable CTA II molecules by covalent bond. Scaled wavenumbers and potential energy distribution of the vibrational modes of CTA monomer and (CTA-II)(2)nano-cluster were computed. In order to evaluate the interaction of CTA II with theAspergillus nigercellulase enzyme,which is an important that is active in cellulose digestion and CTA II, molecular docking studies were carried out. H-binding interactions between CTA II (in monomeric, dimeric, and cluster forms) and the active site of theAspergillus nigercellulase enzyme were shown. Moreover, in silico ADMET prediction study was calculated for CTA-II monomer to predict its druglikeness properties.

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