Yazar "Mary, Y. Shyma" seçeneğine göre listele
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Öğe Adsorption of adipic acid in Al/B-N/P nanocages: DFT investigations(Springer, 2021) Al-Otaibi, Jamelah S.; Mary, Y. Sheena; Mary, Y. Shyma; Serdaroglu, GoncagulDrug delivery clusters based on nanocages recently have been the most capable to study. Adipic acid (ADPA) interaction mechanism over nanocages of X(Al/B)12Y(N/P)12 was investigated. We analyzed various electronic, chemical, and spectroscopic properties with nanocages of the adsorbed ADPA molecule. Adsorption energies were calculated to study the adsorption of ADPA with nanocages. Raman enhanced surface scattering is used to track the drug as an effective approach to vibrational spectroscopy. Detection of the drug has been investigated using the SERS properties of nanocages. Title drug acts as a donor of electrons and adsorbs at the electrophilic site of nanocages. Variations in chemical descriptors to recognize the sensing property of ADPA-nanocages are also noted. Analysis of various properties explains enhancement which makes it possible to detect the drug in other products.Öğe Biological perspective of a triazine derivative with isatin/chalcone/acridone: DFT and docking investigations(Springer/Plenum Publishers, 2021) Mary, Y. Sheena; Mary, Y. Shyma; Ciltas, Arzuhan CetindagThe article highlights insights into biological activity using computational methods in products of 1,3,5-triazine-2,4-diamine with 1H-indole-2,3-dione (isatin)/(2E)-13-diphenylprop-2-en-1-one (chalcone)/10H-acridin-9-one (acridone). Biological activity is carried out using the method of electron density, 6-311++G(d,p) for molecular and electronic characteristics. Frontier molecular orbitals provide quantum mechanical descriptors to determine electronic properties. Studies show reduced energy gap with high kinetic stability and the index of electrophilicity is a consequence of delocalized sites of 1,3,5-triazine-2,4-diamine and nucleophilic sites are responsible for biological activity. Enhancement in electrophilicity index of products confirms electron acceptor between the reactants. The structural and molecular docking with different proteins shows that the product molecules are good drugs for the corresponding activity.Öğe Conformational analysis and DFT investigations of two triazole derivatives and its halogenated substitution by using spectroscopy, AIM and Molecular docking(Elsevier B.V., 2021) Kumar, Veena S.; Mary, Y. Sheena; Mary, Y. Shyma; Serdaroğlu, Goncagül; Rad, Ali Shokuhi; Roxy, M.S.; Manjula, P.S.4-[(E)-(4-Hydroxybenzylidene)amino]-3-(4-chlorobenzyl)-1H-1,2,4-triazole-5(4H) -thione (HTH) and 4-[(E)-(4-Hydroxybenzylidene)amino]-3-(2-chlorobenzyl)-1H-1,2,4-triazole-5(4H)-thione (HAC) were synthesized and characterized using spectral analysis. The fundamental structural aspects of these derivatives have been examined based on optimized geometry, spectroscopic behavior, intermolecular interaction, chemical reactivity and molecular docking analysis. The most stable minimum energy conformer of the title molecules was identified by potential energy surface scan along the rotational bonds. QTAIM study has also been performed to investigate the nature and strength of hydrogen bonding interactions. Halogen substitution on the phenyl ring at different position's are studied. Accordingly global and local chemical reactivity descriptors were investigated. Docking predicts inhibitory activity against tuberculosis and prediction of new anti-TB drug possibility. © 2020 Elsevier B.V.Öğe Conformational analysis and quantum descriptors of two bifonazole derivatives of immense anti-tuber potential by using vibrational spectroscopy and molecular docking studies(Springer/Plenum Publishers, 2021) Mary, Y. Sheena; Mary, Y. Shyma; Serdaroglu, Goncagul; Sarojini, B. K.1-[([1,1(I)-Biphenyl]-4-yl](phenyl)methyl]-1H-imidazolium-2,5-dichloro-3,6-dihydroxy-cyclohexa-2,5-diene-1,4-dione (BCAA) and 1-[([1,1(I)-Biphenyl]-4-yl](phenyl)methyl]-1H-imidazolium-4,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile (BDDQ) were synthesized and characterized using spectral analysis. The fundamental structural aspects of these derivatives have been examined based on optimized geometry, spectroscopic behavior, intermolecular interaction, chemical reactivity, and molecular docking analysis. The most stable minimum energy conformer of the title molecules was identified by potential energy surface scan along the rotational bonds. Accordingly, global and local chemical reactivity descriptors were investigated. The wavenumber downshift of different modes is noted. Title molecules exhibit inhibitory activity against different receptors.Öğe Conformational analysis and quantum descriptors of two new imidazole derivatives by experimental, DFT, AIM, molecular docking studies and adsorption activity on graphene(Cell Press, 2020) Kumar, Veena S.; Mary, Y. Sheena; Pradhan, Kiran; Brahman, Dhiraj; Mary, Y. Shyma; Serdaroglu, Goncagul; Rad, Ali Shokuhi1-[2-(2-hydroxy-3-methoxy-5-(4-methoxyphenylazo)benzaldeneamino)ethyl]-3-methyl-3H-imidazole (HMY) and 1-[2-(2-hydroxy-3-methoxy-5-(4-methylphenylazo)benzaldene amino)ethyl]-3-methyl-3H-imidazole (HMM) were synthesized and characterized using spectral analysis. Conformational analysis has been achieved using potential energy scan for different rotable bonds for obtaining the lowest energy conformer. Conformer with minimum energy is obtained along the dihedral angle N30-C31-C34-N37. QTAIM analysis gives nature and strength of hydrogen bonding interactions. UV-Vis, electrostatic potential and chemical descriptors are analyzed. Interaction of HMY and HMM with graphene is analyzed in terms of SERS activity. Chemical reactivity descriptors were investigated for graphene-drug systems. NLO activity of parent drugs and its graphene complexes show good activity. The wavenumber downshift of different modes is noted. Title molecules exhibit inhibitory activity against cytochrome C peroxidase. Interactions with graphene sheets are theoretically predicted for the title compounds.Öğe Conformational Analysis, Spectroscopic Insights, Chemical Descriptors, ELF, LOL and Molecular Docking Studies of Potential Pyrimidine Derivative with Biological Activities(Taylor & Francis Ltd, 2022) Mary, Y. Sheena; Mary, Y. Shyma; Serdaroglu, Goncagul; Kaya, Savas; Sarojini, B. K.; Umamahesvari, H.; Mohan, B. J.The geometry, frontier molecular orbitals, chemical reactivity, vibrational, NBO analysis and molecular docking simulations of Ethyl -2-(4-propoxybenzylidene)-7-methyl-3-oxo-5-(4-benzyloxy phenyl)-2,3-dihydro-5H-[1, 3]thiazolo[3,2-a]pyrimidine-6-carboxylate (EBPC) have been extensively studied and discussed on DFT calculations. The stable structural conformational analysis has been achieved using potential energy scan for different rotable bonds. The lowest energy of the conformer was obtained from rotation along C2-C3-C26-O27. Electrostatic potential map, UV-Vis and chemical descriptors and drug-likeness properties are analyzed. Localization function and local orbital locator functions are also discussed. Charge delocalization patterns and second order perturbation energies of the most interacting natural bond orbitals have also been computed and predicted. Most of covalent region is in between blue circles around sulfur and few carbon, nitrogen atoms show that the electron depletion region. Docking binding affinities and the formation of a good number of hydrogen bonds suggests that the title compound appears to be a promising drug for the selected inhibitors.Öğe DFT computational study of trihalogenated aniline derivative's adsorption onto graphene/fullerene/fullerene-like nanocages, X12Y12 (X = Al, B, and Y = N, P)(Taylor & Francis Inc, 2022) Al-Otaibi, Jamelah S.; Mary, Y. Sheena; Mary, Y. Shyma; Kaya, Savas; Serdaroglu, GoncagulAdsorption of 2,4,6-tribromoaniline (BA), 2,4,6-trifluoroaniline (FA) and 2,4,6-trichloroaniline (CA) onto the surface of coronene/fullerene/fullerene-like nanocages was investigated by theoretical calculations. Due to the adsorption of BA/FA/CA, there are significant changes in chemical descriptors and nonlinear optical properties. Energy gap values of all nanoclusters are lowered, giving an increase in conductivity of complexes except for fullerene. All complex's ultraviolet visible wavenumber is blue-shifted and especially for fullerene complex, the values are very high. The enhancement of Raman intensities shows that it is possible to design a nanocage sensor for detecting these compounds by surface-enhanced Raman scattering (SERS).Öğe Modeling the DFT structural and reactivity studies of a pyrimidine-6-carboxylate derivative with reference to its wavefunction-dependent, MD simulations and evaluation for potential antimicrobial activity(Elsevier, 2021) Smitha, M.; Mary, Y. Sheena; Mary, Y. Shyma; Serdaroglu, Goncagul; Chowdhury, Papia; Rana, Meenakshi; Umamahesvari, H.Spectroscopic, electronic and chemical properties and molecular docking simulations of ethyl2-(4-ethoxybenzylidene)-7-methyl-3-oxo-5-(4-benzyloxyphenyl)-2,3-dihydro-5H-[1,3] thiazolo [3,2a]pyrimidine-6-carboxylate (EMTP) have been extensively studied and discussed on DFT calculations. Using potential energy scans for various rotable bonds to obtain the lowest energy conformer, conformational analysis was achieved. Electronic, chemical, and drug-likeness properties are analyzed. Charge delocalization patterns and second-order perturbation energies of the most interacting natural bond orbitals have also been computed and predicted from wavefunction analysis. To understand the interaction between receptor and inhibitor EMTP ligand drug, we have performed molecular docking and molecular dynamics (MD) simulations. Docking binding affinities and the formation of a good number of hydrogen bonds suggest that EMTP appears to be a promising drug for the selected inhibitors. ? 2021 Elsevier B.V. All rights reserved.Öğe Spectral analysis and DFT investigation of some benzopyran analogues and their self-assemblies with graphene(Elsevier, 2020) Al-Otaibi, Jamelah S.; Mary, Y. Sheena; Mary, Y. Shyma; Kaya, Savas; Erkan, SultanSpectroscopic analysis and different quantum mechanical studies of four phramaceutically active flavanoid compounds, 5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one (genistein) (F1), 5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one (apigenin) (F2), 5,6,7-trihydroxy-2-phenyl-4H-chromen-4-one (baicalein) (F3) and 2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-4H-chromen-4-one (fisetin) (F4) are reported in this manuscript using DFT/B3LYP/6-311++G(d,p) level of theory. Simulated IR spectrum of these compounds was compared with experimentally available data, and essential functional group assignments were made. NBO studies helped to study the various intramolecular electron delocalisation possible in the molecule. We also report the frontier orbital properties and other derived local energy descriptors which talks about the relative stability and reactivity of the compounds. The photovoltaic efficiency of the compounds was studied from the simulated electronic spectra. The compound was found to interact with graphene, to form molecular self-assembly. These self-assemblies showed tremendous enhancement in various physicochemical properties when compared with its constituents. Biological activity of the compounds were predicted using molecular docking studies. (C) 2020 Elsevier B.V. All rights reserved.
