A set of ten drug compounds containing an amino group in the structure were determined theoretically. The parameters were entered into a model to forecast the optimal values of practical (log P) medicinal molecules. The drugs were evaluated theoretically using different types of calculations which are AM1, PM3, and Hartree Fock at the basis set (HF/STO-3G). The Physico-chemical data like (entropy, total energy, Gibbs Free Energy,…etc were computed and played an important role in the predictions of the practical lipophilicity values. Besides, Eigenvalues named HOMO and LUMO were determined. Linearity was shown when correlated between the experimental data with the evaluated physical properties. The statistical analysis was used to analyze the descriptors like multiple linear regression analysis performed to derive quantitative structure-activity relationship models which were further evaluated for the values of the prediction. The correlation coefficient gives an excellent relationship of more than (0.980, 0.980, and 0.978) for AM1, PM3, and HF/STO-3G respectively. A docking study was applied for the interaction of medicines with protein. All the drugs were connected with the protein to give the best energy stability for the docking mixtures. Nepafenac (compound No. 8) had the most stable energy with the protein compared with the 4-Aminosalicylic acid (compound No. 2) which had less energy stability.
Abstract
The grey system model GM(1,1) is the model of the prediction of the time series and the basis of the grey theory. This research presents the methods for estimating parameters of the grey model GM(1,1) is the accumulative method (ACC), the exponential method (EXP), modified exponential method (Mod EXP) and the Particle Swarm Optimization method (PSO). These methods were compared based on the Mean square error (MSE) and the Mean Absolute percentage error (MAPE) as a basis comparator and the simulation method was adopted for the best of the four methods, The best method was obtained and then applied to real data. This data represents the consumption rate of two types of oils a he
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في هذا البحث , استعملنا طرائق مختلفة لتقدير معلمة القياس للتوزيع الاسي كمقدر الإمكان الأعظم ومقدر العزوم ومقدر بيز في ستة أنواع مختلفة عندما يكون التوزيع الأولي لمعلمة القياس : توزيع لافي (Levy) وتوزيع كامبل من النوع الثاني وتوزيع معكوس مربع كاي وتوزيع معكوس كاما وتوزيع غير الملائم (Improper) وتوزيع
... Show MoreIn this study, a theoretical scenario has been used to calculate the electronic current in sensitizer N3 molecule contact to TiO2 semiconductor for electrons in functional solar cells. It is known to play an important role on the compute the eficiency of solar cell. Some parameters of electronic current such as the transition energy, driving force energy, barrier height coupling overlapping values are determined. Transition energy is a necessary parameter to calculate the electronic current in solar cell with using wide polarity solvents Acetic acid, 2-Methoxyethanol, 1-Butanol, Methyl alcohol, chloroform, N,N-Dimethylacetamide and Ethyl alcohol via the quantum donor-acceptor system. Here, we show the results of transition energy can be var
... Show More(3) (PDF) Theoretical calculation of the electronic current at N3 contact with TiO2 solar cell devices. Available from: https://www.researchgate.net/publication/362780274_Theoretical_calculation_of_the_electronic_current_at_N3_contact_with_TiO2_solar_cell_devices [accessed May 01 2023].
Objectives: The aim of the study was, to assess the nurse's role regarding cardiovascular drug
administration in Erbil city.
Methodology: A descriptive survey was conducted in Hawler teaching and Rizgari teaching Hospitals. The
number of samples is 50 nurses; the period of the study was started from 15th of November 2008 up to
the end of March 2009. A questionnaire was developed by investigators based on extensive review of
available studies and literatures. Data were collected through application of observational check list
consist of two part, part one was demographic sheet and part two about nurse’s responsibility regarding
medication administration which include (before, during, after drug administration). Data
A stylistic study in the poetry of Hafiz Ibrahim, praise be to God, Lord of the worlds, and prayers and peace be upon his best messengers, and the seal of his prophets, Muhammad and his good and pure family, and after ...
The poet Hafez Ibrahim is considered one of the well-known poets in the modern era, and his language was distinguished by sobriety, eloquence in expressions, and beautiful meanings And he had my journey in the study of his poetry a stylistic study, and the research came with an introduction in which the concept of stylistics was briefly explained, since it was studied by many researchers, then divided the research into three topics: I studied in the first the construction of the poem, and I stood at the most importan
The research problem revolves around the Iraqi public's use of digital television and cinematic websites، and their importance to the academic study and society، as it examines the public's relationship with these websites، usage habits، and the reasons for their interaction with them. And for the prevalence of this phenomenon of use، it was necessary to address the intensity، intentionality، and timing of use to theoretically root the subject of the study، which is one of the modern studies in Iraq and the Arab world. The survey approach، where the research was based on the theory of uses and gratifications that confer positivity and activity on the mass media audience.
The researchers designed
... Show MoreThe current research examines the employment of indicators of stereotypes and the dimensions of organizational clarification to achieve planned organizational behaviour on a sample of employees in a number of departments of the Faculties of Engineering, University of Kufa, for a sample of (122) teaching staff. This research proposes the use of positive indicators of stereotypes for both the organization and employees and their awareness of what they want to obtain and what should be done for both parties and the removal of organizational clarity represented by the functional dimension that explores to what degree the employee's understanding of the internal strategy of the organization and the strategic dimension that searches fo
... Show MoreA Survey Study Of A Sample Of The Public Of Baghdad Governorate
The current study aimed to identify the most prominent psychological and behavioral repercussions of the exposure of the elderly to the news of the Corona pandemic and to determine the mechanisms of their exposure. On an intended sample on both sides of (Al-Karkh and Al-Rasafa) and the simple random sample was adopted to choose the place of distribution of the questionnaire and the intentional sample.
The research concluded several results, most TV news is still a primary source of information and that most of the sample move between stations to see more information about the pandemic and that the presentation of views confuses the elderly ،There
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