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

In this paper, a compact genetic algorithm (CGA) is enhanced by integrating its selection strategy with a steepest descent algorithm (SDA) as a local search method to give I-CGA-SDA. This system is an attempt to avoid the large CPU time and computational complexity of the standard genetic algorithm. Here, CGA dramatically reduces the number of bits required to store the population and has a faster convergence. Consequently, this integrated system is used to optimize the maximum likelihood function lnL(φ1, θ1) of the mixed model. Simulation results based on MSE were compared with those obtained from the SDA and showed that the hybrid genetic algorithm (HGA) and I-CGA-SDA can give a good estimator of (φ1, θ1) for the ARMA(1,1) model. Anot

Background: Chromogranin A is a useful tumor marker for neuroendocrine tumors (NETs) diagnosis & follow-up, Octreotide (somatostatin-long acting repeatable (SAS-LAR)) is an established treatment for NETs. Studies regarding the relation between response to SAS-LAR & the change in Chromogranin A (CgA) plasma level are still lacking.
Objectives: To determine the association between the using of Octreotide (SAS-LAR) and CgA level on time sequence & clinical status.
Patients & methods: a prospective observational study included 38 neuroendocrine patients in The Oncology Teaching Hospital/medical city complex/Baghdad, started at September 2013 till May 2016; assessing their circulating chromogranin A (CgA) plasma levels o

The effects of T-shaped fins on the improvement of phase change materials (PCM) melting are numerically investigated in vertical triple-tube storage containment. The PCM is held in the middle pipe of a triple-pipe heat exchanger while the heat transfer fluid flows through the internal and external pipes. The dimension effects of the T-shaped fins on the melting process of the PCM are investigated to determine the optimum case. Results indicate that while using T-shaped fins improves the melting performance of the PCM, the improvement potential is mainly governed by the fin’s body rather than the head. Hence, the proposed T-shaped fin did not noticeably improve melting at the bottom of the PCM domain; additionally, a flat fin is ad

Introduction: Methadone hydrochloride (MDN) is an effective pharmacological substitution treatment for opioids dependence, adopted in different countries as methadone maintenance treatment (MMT) programmes. However, MDN can exacerbate the addiction problem if it is abused and injected intravenously, and the frequent visits to the MMT centres can reduce patient compliance. The overall aim of this study is to develop a novel extended-release capsule of MDN using the sol-gel silica (SGS) technique that has the potential to counteract medication-tampering techniques and associated health risks and reduce the frequent visits to MMT centres. Methods: For MDN recrystallisation, a closed container method (CCM) and hot-stage method (HSM) were conduc

Abstract Candida albicans is a commensal fungal pathogen that grows in yeast and hyphal forms in the human gut. C. albicans causes mucosal and cutaneous diseases that can result in significant mortality following systematic infections and it also exhibits drug resistance. Zebrafish have been an excellent model to investigate C. albicans infections because of their transparency and the availability of many transgenic lines. However, there is a limitation in using zebrafish as a model because the fish embryos cannot survive at 37°C therefore it is not suitable for studying Candida infections at physiological relevant human body temperature. In this thesis, the normal embryonic development of Arabian killifish (A. dispar) is investigated, rev

The main objective of the present work is to find a method increases the efficiency of the airfoil that is used for blade in wind turbine, wing in aircraft, propeller and helicopter (like NACA 4412). By overcoming the separation of flow at high angle of attacks, a slotted airfoil had been used and solved numerically through connecting the pressure side in the bottom surface with the suction side in the top surface of the airfoil to energize the separated flow. Slot exit, width and slope were considered as a parameters of slot configuration to determine the effective design of consideration. Reynolds number was taken as [1.6 x106 ] and the angle of attacks were ranged from (0o - 20o ). The numerical solution with Ansys Fluent commercial prog

     The existence of the Internet, networking, and cloud computing support a wide range of new technologies. Blockchain is one of these technologies; this increases the interest of researchers who are concerned with providing a safe environment for the circulation of important information via the Internet. Maintaining solidity and integrity of a blockchain’s transactions is an important issue, which must always be borne in mind. Transactions in blockchain are based on use of public and private keys asymmetric cryptography. This work proposes usage of users’ DNA as a supporting technology for storing and recovering their keys in case those keys are lost — as an effective bio-cryptographic recovery method. The RSA private key is