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Theoretical Calculation of the Low-Lying Electronic States of the molecule PbO

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Journal of Modern Physics 2015年第8期6卷 1171-1183页

作者： Diana Kaeen Mahmoud Korek Saleh Nabhan Abdulal Ramadan Awad Physics Department Faculty of Science Beirut Arab University Beirut Lebanon Physics Department Lebanese International University Beirut Lebanon

The potential energy curves of the lowest 20 electronic states in the representation 2s+1Λ(±) of the molecule PbO have been investigated via ab initio CASSCF and MRCI (single and double excitations with Davidson correction) calculations. The spectroscopic constants such as vibrational harmonic frequency ωe, the internuclear distance at equilibrium Re, the rotational constant Be, and the electronic transition energy Te with respect to the ground state have been calculated along with the permanent dipole moment for the different bound investigated electronic states. By using the canonical functions approach, the eigenvalues Ev, the rotational constant Bv and the abscissas of the turning points Rmin and Rmax have been calculated. The comparison of these values with those available in the literature shows a very good agreement.

关键词： Ab Initio Calculation PbO molecule Potential Energy Curves Spectroscopic Constants Dipole Moment Rovibrational Calculation

Electronic Structure of the Cesium Oxide molecule CsO

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Journal of Modern Physics 2015年第13期6卷 1889-1894页

作者： Diana Kaeen Mahmoud Korek Saleh Nabhan Abdulal Physics Department Faculty of Science Beirut Arab University Beirut Lebanon Physics Department Lebanese International University Beirut Lebanon

Adiabatic potential energy curves of 12 doublet and quartet lowest spinless electronic states of the molecule CsO have been investigated via ab initio CASSCF and MRCI (doublet and quartet excitations with Davidson correction) calculations. The spectroscopic constants such as vibrational harmonic frequency ωe, the internuclear distance at equilibrium Re, the rotational constant Be, and the electronic transition energy Te of the ground and the excited electronic states have been calculated by fitting the energy values around the equilibrium position to a polynomial in terms of the internuclear distance. The comparison of these values to those available in the literature shows a good agreement.

关键词： ab Initio Calculation CsO molecule Potential Energy Curves Spectroscopic Constants

An Insight on Small molecule Induced Foot-Print Free Naive Pluripotent Stem Cells in Livestock

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Stem Cell Discovery 2015年第1期5卷 1-9页

作者： Mengmei Li Lanyu Li Jun Zhang Vinod Verma Qingyou Liu Deshun Shi Ben Huang School of Animal Science and Technology Guangxi University Nanning China State Key Laboratory for Conservation and Utilization of Subtropical Agro-Bioresources Guangxi University Nanning China Centre of Biotechnology Nehru Science Centre University of Allahabad Allahabad India

Bona fide embryonic stem cell (ESC) lines from livestock species have been challenging to derive and maintain, contrasting mouse and human ESCs. However, induced pluripotent stem cells (iPSC) generated by reprogramming somatic cells tender an option, as they display characteristic features of ESC. The comprehension that induced pluripotent stem cells (iPSC) could be created with in no time also holds the potential of allowing pluripotent cells to be derived from animal models vital in biomedical research. Endeavors to produce bona fide pluripotent stem cells (PSC) from livestock have been going on for more than two decades. But, attempts to derive bona fide livestock iPS cells have met with limited success. Recently it’s been reported that small molecules can augment reprogramming efficiency and may be used to substitute few or all transcription factors used for reprogramming. It is assumed that the reprogramming factors are conserved among species, and this small molecule reprogramming approach will probably apply to livestock species as well. So this review will focus mainly on the accomplishments of small molecules on accelerating cell reprogramming and obtaining naive pluripotency, and raise a new insight on, exogenous genes free, livestock naive iPSC generation with a new bullet, small molecule.

关键词： Small molecule Foot-Print Free Naive Pluripotent Stem Cell Livestock

Single molecule Thermodynamics Hypothesis of Protein Folding and Drug Design

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Journal of Biosciences and Medicines 2019年第11期7卷 164-172页

作者： Fang Yi The Australian National University Canberra Australia

Electronic Structure with Rovibrationl and Dipole Moment Study of the NiO molecule

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Journal of Modern Physics 2012年第8期3卷 839-849页

作者： Khalil Badreddine Nayla El-Kork Mahmoud Korek Faculty of Science Beirut Arab University Riad El Solh Beirut Lebanon Khalifa University Sharjah UAE

The potential energy curves have been investigated for the 40 lowest electronic states in the 2s+1Λ(±)representation below 25000 cm-1 of the molecule NiO via CASSCF, MRCI (single and double excitation with Davidson correction) and CASPT2 methods. The harmonic frequency ωe , the internuclear distance re, the rotational constant Be, the electronic energy with respect to the ground state Te, and the permanent dipole moment μ have been calculated. By using the canonical functions approach, the eigenvalues Ev, the rotational constant Bv and the abscissas of the turning points rmin and rmax have been calculated for the considered electronic states up to the vibration level v = 12. Eleven electronic states have been studied theoretically here for the first time. The comparison of these values to the theoretical and experimental results available in literature shows a very good agreement.

关键词： ab Initio Calculation NiO molecule Potential Energy Curves Spectroscopic Constants Dipole Moment Rovibrational Calculation

Theoretical Study with Rovibrational and Dipole Moment Calculation of the SiO molecule

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Journal of Modern Physics 2013年第1期4卷 82-93页

作者： Khalil Badreddine Nayla El-Kork Mahmoud Korek Faculty of Science Beirut Arab University Beirut Lebanon Khalifa University Sharjah UAE

Via CASSCF/MRCI and RSPT2 calculations (single and double excitation with Davidson correction) the potential en- ergy curves of 20 electronic states in the representation 2S+1Λ(±)of the molecule SiO have been calculated. By fitting these potential energy curves to a polynomial around the equilibrium internuclear distance re, the harmonic frequency ωe, the rotational constant Be, and the electronic energy with respect to the ground state Te have been calculated. For the considered electronic states the permanent dipole moment μ have been plotted versus the internuclear distance r. Based on the canonical functions approach, the eigenvalues Ev, the rotational constant Bv and the abscissas of the turning points rmin and rmax have been calculated. The comparison of these values to the experimental and theoretical results available in the literature is presented. In the present work 8 higher electronic states have been studied theoretically for the first time.

关键词： Ab Initio Calculation SiO molecule Potential Energy Curves Spectroscopic Constants Dipole Moment Rovibrational Calculation

Small molecule-Assisted PET: Approaches to Imaging of Conformational Diseases of the Brain

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World Journal of Neuroscience 2017年第1期7卷 106-139页

作者： Margit Pissarek Institute of Neuroscience and Medicine INM5-Nuclear Chemistry Forschungszentrum Jülich GmbH Jülich Germany

PET (positron emission tomography) in vivo imaging of cerebral conformational diseases is essentially based on non-peptide small molecule ligands used to detect early alterations in peptide secondary structures and subsequent accumulation of aberrant oligomers and protein deposits involved in progressive neurodegeneration, cognitive and movement disorders. In this article, an overview is given about tracers currently available and lead structures of potential PET probes for detection of?β-amyloid (Aβ), tau protein, α-synuclein, constitutive (PrPc) and infectious isoforms (PrPsc) of prions (proteinaceous infectious particles) as imaging targets. Whereas the styrylpyridine derivative florbetapir, approved for clinical applications, the stilbene derivative florbetaben and the benzoxazole derivative BF227 show high affinity binding to Aβ, preclinical investigations promise improved pharmacokinetics for benzoimidazothiazoles, aryloxazoles and benzofuran derivatives. Tau protein imaging based clinically, presently, on the pyridine-pyridoindole T807 has got new incentives following identification of a series of pyrrolopyridine quinolines and pharmacokinetic improvements of fluoropropoxy quinolines including for instance THK-5351. The pyridine isoquinoline MK6240 is involved now in clinical trials. Most forward-looking efforts apply to small molecule ligands of α-synuclein, which are expected to permit a breakthrough in differential diagnostics of Parkinson-related dementia and Lewy body diseases. However, at the moment the proposed lead structures are in affinity and blood brain barrier delivery properties below the possibilities of Aβ?and tau protein ligands. This is the case also for potential tracers of prion proteins.

关键词： Conformational Diseases PET Small molecule Ligands Brain Tau Protein α-Synuclein PrP

Prospective Development of Small molecule Targets to Oncogenic Ras Proteins

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Open Journal of Biophysics 2013年第4期3卷 207-211页

作者： Reena Chandrashekar Paul D. Adams Department of Chemistry and Biochemistry The University of Arkansas Fayetteville USA

Abnormal expression or mutations in Ras proteins has been found in up to 30% of cancer cell types, making them excellent protein models to probe structure-function relationships of cell-signaling processes that mediate cell transformtion. Yet, there has been very little development of therapies to help tackle Ras-related diseased states. The development of small molecules to target Ras proteins to potentially inhibit abnormal Ras-stimulated cell signaling has been conceptualized and some progress has been made over the last 16 or so years. Here, we briefly review studies characterizing Ras protein-small molecule interactions to show the importance and potential that these small molecules may have for Ras-related drug discovery. We summarize recent results, highlighting small molecules that can be directly targeted to Ras using Structure-Based Drug Design (SBDD) and Fragment-Based Lead Discovery (FBLD) methods. The inactivation of Ras oncogenic signaling in vitro by small molecules is currently an attractive hurdle to try to and leap over in order to attack the oncogenic state. In this regard, important features of previously characterized properties of small molecule Ras targets, as well as a current understanding of conformational and dynamics changes seen for Ras-related mutants, relative to wild type, must be taken into account as newer small molecule design strategies towards Ras are developed.

关键词： Ras [Rat Sarcoma] Small molecule Target Structure-Based Drug Design Fragment-Based Drug Design GTP Hydrolysis Guanine Nucleotide Exchange Factors [GEF]

Correlation of TI-RADS grading with oncogene and invasion molecule expression in thyroid cancer lesions

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Journal of Hainan Medical University 2018年第15期24卷 69-72页

作者： Qiu Yu Ultrasonography Department Yingshan County People's Hospital in Hubei ProvinceHuanggangHubei Province438700

Objective: To explore the correlation of TI-RADS grading with oncogene and invasion molecule expression in thyroid cancer lesions. Methods: Patients who were diagnosed with thyroid cancer in this hospital between January 2017 and January 2018 were divided into TI-RADS grade 4 group (n=54) and TI-RADS grade 5 group (n=56) according to TI-RADS grading. 50 patients who underwent surgery and were diagnosed with thyroid adenoma in this hospital during the same period were chosen as benign thyroid group. The differences in the expression of oncogenes and invasion molecules in lesion tissues were compared among the three groups. Results: Proto-oncogenes c-myc, c-erbB-2, RET and TRK mRNA expression in lesions of TI-RADS grade 4 group and TI-RADS grade 5 group were higher than those of benign thyroid group whereas tumor suppressor genes DPC4, p53, PTEN and HBB mRNA expression were lower than those of benign thyroid group;invasion molecules BCORL1, BRD4, STAT3, CD151, SATB1 and CXCR4 mRNA expression were higher than those of benign thyroid group whereas ST7L mRNA expression were lower than that of thyroid benign group. With the increase of TI-RADS grading, the changes in the expression of oncogenes and invasion molecules were aggravated. Conclusion: The changes in oncogene and invasion molecule expression were aggravated with the increase of TI-RADS grading of thyroid cancer, and the specific TI-RADS grading was positively correlated with tumor malignancy.

关键词： Thyroid cancer TI-RADS grading Oncogene Invasion molecule