Flexible molecular docking is a computational method of structure-based drug design to evaluate binding interactions between receptor and ligand and identify the ligand conformation within the receptor pocket. Currently, various molecular docking programs are extensively applied; therefore, realizing accuracy and performance of the various docking programs could have a significant value. In this comparative study, the performance and accuracy of three widely used non-commercial docking software (AutoDock Vina, 1-Click Docking, and UCSF DOCK) was evaluated through investigations of the predicted binding affinity and binding conformation of the same set of small molecules (HIV-1 protease inhibitors) and a protein target HIV-1 protease enzy

The reactions of ozone with 2,3-Dimethyl-2-Butene (CH3)2C=C(CH3)2 and 1,3-Butadiene CH2=CHCH=CH2 have been investigated under atmospheric conditions at 298±3K in air using both relative and absolute rate techniques, and the measured rate coefficients are found to be in good agreement in both techniques used. The obtained results show the addition of ozone to the double bond in these compounds and how it acts as function of the methyl group substituent situated on the double bond. The yields of all the main products have been determined using FTIR and GC-FID and the product studies of these reactions establish a very good idea for the decomposition pathways for the primary formed compounds (ozonides) and give a good information for the effe

A large number of natural or synthetic dyes have been removed from both national and international lists of permitted food colors because of their mutagenic or carcinogenic activity. Therefore, this study aimed to use the Random Amplified Polymorphic DNA-Based Polymerase Chain Reaction (RAPD-PCR) assay as a feasible method to evaluate the ability of some food colors as genotoxin-induced DNA damage and mutations. Lactiplantibacillus plantarum was used as a bioindicator to determine the genotoxic effects by RAPD-PCR using M13 primer after treatment with some synthetic dyes currently used as food color additives, including Sunset Yellow, Carmoisine, and Tartrazine. Besides qualitative analysis, the bioinformatic GelJ software was used for clus

The reaction paths of the C-C and C-H bond cleavage in the anthracene and phenanthrene aromatic molecules are studied by applying the ab-initio DFT method. It is found that the C-C bond cleavage proceeds via a singlet aromatic transition state, compelled through a disrotatoric ring opening reaction. A suprafacial H atom shift follows the transition state, leading to the formation of a methylene -CH2 and an acetylenic or allenic moiety. The calculated activation energies for anthracene range from 158.81-208.90 kcal/mol and the reaction energies from 96.106-156.976 kcal/mol. For phenanthrene, the energy values are 157.39-202.34 kcal/mol and 62.639-182.423 kcal/mol, respectively. For the C-H cleavage reactions, the calculated reaction energies

Achieving reliable operation under the influence of deep-submicrometer noise sources including crosstalk noise at low voltage operation is a major challenge for network on chip links. In this paper, we propose a coding scheme that simultaneously addresses crosstalk effects on signal delay and detects up to seven random errors through wire duplication and simple parity checks calculated over the rows and columns of the two-dimensional data. This high error detection capability enables the reduction of operating voltage on the wire leading to energy saving. The results show that the proposed scheme reduces the energy consumption up to 53% as compared to other schemes at iso-reliability performance despite the increase in the overhead number o

Background: Pharmacists are essential in treating MS. Pharmacists' involvement and patient consultation may improve patient adherence and satisfaction. Aim: To evaluate the influence of pharmacist-led interventions (PLI) on medication adherence and satisfaction in patients with multiple sclerosis receiving disease-modifying therapies (DMTs). Methods: This study was conducted on patients with relapsing-remitting multiple sclerosis who were receiving DMTs and attended a neurological consultant clinic in the medical city of Baghdad. It was a pre-post-intervention study. Each patient underwent two educational sessions: the first session took place at the beginning of the study, after completing the Arabic version of the treatment satisfaction q

A coin has two sides. Steganography although conceals the existence of a message but is not completely secure. It is not meant to supersede cryptography but to supplement it. The main goal of this method is to minimize the number of LSBs that are changed when substituting them with the bits of characters in the secret message. This will lead to decrease the distortion (noise) that is occurred in the pixels of the stego-image and as a result increase the immunity of the stego-image against the visual attack. The experiment shows that the proposed method gives good enhancement to the steganoraphy technique and there is no difference between the cover-image and the stego-image that can be seen by the human vision system (HVS), so this method c

Interval methods for verified integration of initial value problems (IVPs) for ODEs have been used for more than 40 years. For many classes of IVPs, these methods have the ability to compute guaranteed error bounds for the flow of an ODE, where traditional methods provide only approximations to a solution. Overestimation, however, is a potential drawback of verified methods. For some problems, the computed error bounds become overly pessimistic, or integration even breaks down. The dependency problem and the wrapping effect are particular sources of overestimations in interval computations. Berz (see [1]) and his co-workers have developed Taylor model methods, which extend interval arithmetic with symbolic computations. The latter is an ef

The extracting of personal sprite from the whole image faced many problems in separating the sprite edge from the unneeded parts, some image software try to automate this process, but usually they couldn't find the edge or have false result. In this paper, the authors have made an enhancement on the use of Canny edge detection to locate the sprite from the whole image by adding some enhancement steps by using MATLAB. Moreover, remove all the non-relevant information from the image by selecting only the sprite and place it in a transparent background. The results of comparing the Canny edge detection with the proposed method shows improvement in the edge detection.