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

KE Sharquie, AA Noaimi, AS Alaboudi, Case Reports in Dermatological Medicine, 2011 - Cited by 24

Abstract New derivatives of 1,2,4- triazole , 1,2,4-triazole -3-one and 1,2,4-triazole-3-thione were obtained through this research. Acid hydrazide derivative was present from reaction of poly acryloyl chloride with hydrazine hydrate in presence of DMF as a solvent then reacted with benzonitrile and its derivatives to give 1,2,4-triazole derivatives. After that reaction of poly acryloyl chloride with semicarbazide and semithiocarbazide to form semicarbazone and semithiocarbazone derivatives respectively. Finally, closing of semicarbazone and semithiocarbazone derivatives with 2% NaOH gave 1,2,4-triazole -3-one and 1,2,4-triazole-4-thione derivatives respectively. These new synthesized products have been characterized by infrared, 1 H-n

Diesel generators is widely used in Iraq for the purpose of maintaining electric power demand. Large number of operators engaged in this work encounters high level of noise generated by back pack type diesel generators used for this purpose. High level of noise exposure gives different kinds of ill effect on human operators. Exact nature of deteriorated work performance is not known., in present research , quastionaire was adsministered 86 repondents in Baghdad city were exposured to wide range of noise level (80-110) dB(A) with different ages and they have different skill discretion levels. Noise levels A-weigthed decibles dB(A) were measured over 8 weeks two times aday during the 2019 summer using a sound level meter.For predicting the wo

Diesel generators is widely used in Iraq for the purpose of maintaining electric power demand. Large number of operators engaged in this work encounters high level of noise generated by back pack type diesel generators used for this purpose. High level of noise exposure gives different kinds of ill effect on human operators. Exact nature of deteriorated work performance is not known., in present research , quastionaire was adsministered 86 repondents in Baghdad city were exposured to wide range of noise level (80-110) dB(A) with different ages and they have different skill discretion levels. Noise levels A-weigthed decibles dB(A) were measured over 8 weeks two times aday during the 2019 summer using a sound level meter.For predicting the wo

Praise be to God, Lord of the worlds, and prayers and peace be upon His messenger, the mercy of the worlds.
As for after ....
It is clear from the legal texts in the Noble Qur’an and the Sunnah of the Prophet, that Islam is a method that interferes in everything in beliefs, worship, behavior and transactions, and it forbids excess and extremism and mistrust of people and looking at them through a black lens, self-conceit and contempt of others.
In our research, we will try, God willing, to study the phenomenon of religious extremism with its comprehensive dimensions, the position of Islam on it through the verses and hadiths discussed by it, and the diagnosis of the reasons for its emergence and emergence, because if we learn

Cancer is in general not a result of an abnormality of a single gene but a consequence of changes in many genes, it is therefore of great importance to understand the roles of different oncogenic and tumor suppressor pathways in tumorigenesis. In recent years, there have been many computational models developed to study the genetic alterations of different pathways in the evolutionary process of cancer. However, most of the methods are knowledge-based enrichment analyses and inflexible to analyze user-defined pathways or gene sets. In this paper, we develop a nonparametric and data-driven approach to testing for the dynamic changes of pathways over the cancer progression. Our method is based on an expansion and refinement of the pathway bei

Periodontal disease is typically treated with mechanical debridement of the tooth surface. It may, however, be insufficient to eradicate pathogenic microorganisms on its own. Because of the microbial etiology of periodontitis, systemic or local antibiotic therapy is used as an adjunct treatment. The present study aimed to determine the effects of curcumin gel on Porphyromonas gingivalis. Eleven patients with stage II and III periodontitis were registered in the study. A double-blinded split-mouth design followed. Periodontal pockets were distributed into 2 groups; the test group received scaling and root planing along with curcumin gel, while the control group received scaling and root planing along with a placebo gel. Plaque index,

Breast cancer is the second most common cancer in women world. Multiple Cytokines appear to have a dominant role in human breast cancer formation. Estimation of the in situ expression of  IL-6 and IL-1β in breast cancer patients. A sixty patients with breast cancer BC were divided into two clinical subgroups, (30) with malignant breast cancer MBC and (30) with benign breast tumor as a control group according to histological examination. In situ hybridization technique used for detection of IL-6 and IL-1β mRNA sequence in two groups.  The results showed that percentages of mRNA expression of IL-6 and IL-1β were in (≥ 11-50%) for malignant breast cancer. This research also investigated that (73.3%) of beni