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Exploring QSARs for Inhibitory Activity of Cyclic Urea and Nonpeptide-Cyclic Cyanoguanidine Derivatives HIV-1 Protease Inhibitors by Artificial Neural Network

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Advances in Chemical Engineering and Science 2012年第1期2卷 82-100页

作者： omar deeb Mohammad Jawabreh 不详

Quantitative structure–activity relationship study using artificial neural network (ANN) methodology were conducted to predict the inhibition constants of 127 symmetrical and unsymmetrical cyclic urea and cyclic cyanoguanidine derivatives containing different substituent groups such as: benzyl, isopropyl, 4-hydroxybenzyl, ketone, oxime, pyrazole, imidazole, triazole and having anti-HIV-1 protease activities. The results obtained by artificial neural network give advanced regression models with good prediction ability. The two optimal artificial neural network models obtained have coefficients of determination of 0.746 and 0.756. The lowest prediction’s root mean square error obtained is 0.607. Artificial neural networks provide improved models for heterogeneous data sets without splitting them into families. Both the external and cross-validation methods are used to validate the performances of the resulting models. Randomization test is employed to check the suitability of the models.

关键词： QSAR MLR PC ANN Inhibitory Activity Cyclic Urea and Nonpeptide-Cyclic Cyanoguanidine Derivatives HIV-1 Protease

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Exploring MIA-QSARs for farnesyltransferase inhibitory effect of antimalarial compounds refined by docking simulations

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Journal of Biophysical Chemistry 2012年第1期3卷 58-71页

作者： omar deeb Sherin Alfalah Matheus P. Freitas Elaine F. F. da Cunha Teodorico C. Ramalho Faculty of Pharmacy Al-Quds University Jerusalem Palestine

Two series of farnesyltransferase (FTase) inhibitors were grouped and their antimalarial activi-ties modeled by means of multivariate image analysis applied to quantitative structure-activity relationship (MIA-QSAR). A reliable model was achieved, with r2 for calibration, external prediction and leave-one-out cross-validation of 0.96, 0.87 and 0.83, respectively. Therefore, biological activities of congeners can be estimated using the QSAR model. The bioactivities of new compounds based on the miscellany of substructures of the two classes of FTase inhibitors were predicted using the MIA-QSAR model and the most promising ones were submitted to ADME (absorption, distribution, metabolism and excretion) and docking evaluation. Despite the smaller interaction energy of the two most promising, predicted compounds in comparison to the two most active compounds of the data set, one of the proposed structures did not violate any Lipinski’s rule of five. Therefore, it is either a potential drug or may drive synthesis of similar, improved compounds.

关键词： ADMET Docking Farnesyltransferase Inhibitors Malaria Multivariate Image Analysis-QSAR

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Role of macroscopic on-site evaluation of endoscopic ultrasoundguided fine-needle aspiration/biopsy:Results of a multicentric prospective study

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World Journal of Gastrointestinal Endoscopy 2024年第11期16卷 595-606页

作者： Hussein H Okasha Hiwa A Hussein Khaled M Ragab omar Abdallah Fedoua Rouibaa Borahma Mohamed Fahd Ghalim Mahmoud Farouk Mohamed Lasheen Mohamed A Elbasiony Ahmed E Alzamzamy Ahmed El deeb Hassan Atalla Mahmoud El-Ansary Sahar Mohamed Moaz Elshair Wafaa Khannoussi Mohamed Z Abu-Amer Amine Elmekkaoui Mohammed S Naguib Adil Ait Errami Ahmed El-Meligui Ahmed H El-Habashi Mahmoud G Ameen Dalia Abdelfatah Mona Kaddah Hanane Delsa Division of Gastroenterology and Hepatology Department of Internal MedicineKasr Al-Aini School of MedicineCairo UniversityCairo 11562Egypt Sulaimani Center for Advanced Gastrointestinal Endoscopy Sulaimani College of MedicineSulaymaniyah 46001Iraq Department of Hepatology and Gastroenterology Theodor Bilharz Research InstituteCairo 11211Egypt Hepatology and Gastroenterology Unit Department of Internal MedicineMansoura UniversityFaculty of MedicineMansoura 35516Egypt Gastrointestinal Endoscopy Center Military Hospital Mohamed VFaculty of Medicine of RabatRabat 10100Rabat-Salé-KénitraMorocco Department of Gastroenterology“C” Ibn Sina HospitalMohammed V University in RabatRabat 10000Rabat-Salé-KénitraMorocco Digestive Endoscopy Unit Mekka ClinicCasablanca 20000Casablanca-SettatMorocco Department of Tropical Medicine and Gastroenterology Luxor UniversityLuxor 85951Egypt Hepatology and Gastroenterology Unit Department of Internal MedicineFaculty of MedicineMansoura UniversityMansoura 35516Egypt Department of Gastroenterology and Hepatology Maadi Armed Forces Medical ComplexMilitary Medical AcademyCairo 11841Egypt Department of Gastroenterology National Hepatology and Tropical Medicine Research InstituteCairo 12556Egypt Department of Hepatology Gastroenterology and Infectious DiseasesFaculty of MedicineAl-Azhar UniversityCairo 11651Egypt Department of Gastroenterology and Endoscopy Center Cheikh Khalifa International University HospitalMohammed VI University of Sciences and HealthCasablanca 82403Casablanca-SettatMorocco Research Unit Mohammed VI Center for Research and InnovationRabat 10100Rabat-Salé-KénitraMorocco Department of Hepato-Gastroenterology Hassan II University Hospital of FezFaculty of MedicinePharmacy and Dentistry of FezSidi Mohamed Ben Abdellah UniversityFes 30003Fès-MeknèsMorocco Department of Gastroenterology Ahmed Maher Teaching HospitalCairo 11451Egypt Department of Gastroenterology Cadi Ayyad UniversityMohammed VIth University HospitalMarrakech

BACKGROUND The concept of macroscopic on-site evaluation(MOSE)was introduced in 2015 when the endoscopist observed better diagnostic yield when the macroscopically visible core on MOSE was superior to 4 *** studies suggest that MOSE by the endoscopist may be an excellent alternative to rapid on-site evaluation,and some classi-fications have been *** studies have assessed the adequacy of histologic cores in MOSE during endoscopic ultrasound-guided fine-needle aspiration/biopsy(EUS-FNA/FNB).AIM To evaluate the performance of MOSE during EUS-FNA/*** This multicentric prospective study was conducted in 16 centers in 3 countries(Egypt,Iraq,and Morocco)and included 1108 patients with pancreatic,biliary,or gastrointestinal pathology who were referred for EUS *** prospectively analyzed the MOSE in 1008 patients with available histopathological reports according to 2 classifications to determine the adequacy of the histological core *** management and analysis were performed using a Statistical Package for Social Sciences(SPSS)version *** A total of 1074 solid lesions were biopsied in 1008 patients with available cytopathological *** age was 59 years,and 509 patients(50.5%)were *** mean lesion size was 38 *** most frequently utilized needles were FNB-Franseen(74.5%)and 22 G(93.4%),with a median of 2 *** to 2 classifications,618 non-bloody cores(61.3%)and 964 good samples(95.6%)were adequate for histological *** overall diagnostic yield of cytopathology was 95.5%.The cytological examination confirmed the diagnosis of malignancy in 861 patients(85.4%),while 45 samples(4.5%)were ***-procedural adverse events occurred in 33 patients(3.3%).Statistical analysis showed a difference between needle types(P=0.035)with a high sensitivity of FNB(97%).The analysis of the relationship between the MOSE-score and the final diagnosis showed a significant difference between the different

关键词： Macroscopic on-site evaluation Fine-needle aspiration Fine-needle biopsy Endoscopic ultrasound Specimen

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