The current study deals with host-guest complex formation between cucurbit [7] urils as host and lansoprazole as guesti using PM3 (semi empirical molecules orbital calculations) also DFT calculations. In this complex, the formation of hydrogen bonding may be occurred through portal oxygen atoms(O2) of cucurbit [7] urils and amine groups (NH 2 )of the drug. The energies of HOMO and LUMO orbital’s have been computed for the host guest complex and its components. The result of the stabilization energy explained a complex formation.

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 analy

A theoretical study by using computer model is presented to study the energy characteristics of the vibrational – rotational levels as a function of the vibrational and rotational quantum number, respectively. The calculations were based on the basis of a multilevel model taking into account the non-equilibrium population of the rotational levels. The computational investigation has been performed to examine the vibrational-rotational characteristics of some hydrogen halides chemical laser molecules. This program takes into account the various molecules of chemical lasers such as, Hydrogen Fluoride (HF), Deuterium Fluoride (DF), Hydrogen Chloride (HCl), and Deuterium Chloride (DCl). The practical difficulties associated with this

The present work considers an alternative solution for a complex configuration of rotor discs by applying Galerkin Method. The theoretical model consists of elastic shaft carrying number of discs and supported on number of journal bearings. The equation of motion was discretized to finite degree of freedom in terms of the system generalized coordinates. The various effects of the dynamical forces and moments arising from the bearing, discs and shaft were included. Rayleigh beam model is used for analyzing the shaft while the discs are considered rigid . The validity and convergence of the present analysis was carefully checked by comparing with the Finite Element solution. An example of rotor consists of three different size discs and su

Gypseous soils are widely distributed and especially in Iraq where arid area of hot climatic is present. These soils are considered as problematic soils; therefore this work attends to improve the geotechnical properties of such soil and reduce the dangers of collapse due to wetting process. In this research, undisturbed soil sample of 30 % gypsum content from Karbala city is used. The Single Oedometer collapse test is used in order to investigate the collapse characteristics of natural soil and after treatment with 3%, 6%, 9%, 12% and 15% of Cutback Asphalt. Moreover, two selected additive percentages (9% and 12%) are used to evaluate the suitability of using the Cutback Asphalt for improvement of the bearing capacity o

The planning, designing, construction of excavations and foundations in soft to very soft clay soils are always difficult. They are problematic soil that caused trouble for the structures built on them because of the low shear strength, high water content, and high compressibility. This work investigates the geotechnical behavior of soft clay by using tyre ash material burnt in air. The investigation contains the following tests: physical tests, chemical tests, consolidation test, Compaction tests, shear test, California Bearing Ratio test CBR, and model tests. These tests were done on soil samples prepared from soft clay soil; tyre ash was used in four percentages (2, 4, 6, and 8%). The results of the tests were; The soil samples which

The insurance activity in the various countries of the world are important indicators of the strength of the country's economy, he came to study the stages compensation insurance settlement against fire and the importance of investing time risk in achieving the payment of compensation speed, and the implications for the continuation of the insured to carry out insurance with the insurance company, whether working within the public sector or the private sector. Hence the research problem in how quickly insurance companies to pay compensation as soon as possible and the return of the insured to carry out its work and make up for what he died from loss. Intentional sample was selected from branches and divisions and Their assistants manager