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Structure-Based in Silico Insights of Sitagliptin Analogs against Dipeptidyl Peptidase-4
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Dipeptidyl peptidase-4 DPP-4 inhibition has remained one of the most established ways in treating type 2 diabetes mellitus. Therefore, the development of improved DPP-4 inhibiters is consideredan essential strategy in the design of antidiabetic drugs. In the present study, a structure-based virtual approach was considered to design and evaluate new sitagliptin analogues with improved binding stability and pharmacokinetic properties. A virtual library consisting of 15,034 different compounds was created and then screened using a hierarchical Glide docking protocol (HTVS, SP, and XP). Using integrated computational analyses, the top ranked compounds were further assessed. Based on ADMET predictions, MM-GBSA binding free energy calculations, the results revealed that out of all the screened compounds, only 28 candidates had better docking scores than sitagliptin and compounds 14 and 22 were the most promising screened analogues. Compared to other tested analogies, compound 14 showed stable binding profile,low MM-GBSA binding free energy,stable ionic interactions between the catalytic residues Glu205 and Glu206, stable hydrophobic interactions within the S1 pocket. In addition, based on ADME simulation, compound 14 presented acceptable drug-like properties which indicates good oral bioavailability and lower predicted CNS penetration compared to sitagliptin. Overall, further experimental validation and development is required to evaluate compound 14 which exhibitsan increased electrostatic complementarity, dynamically stable properties, and acceptable pharmacokinetic properties making it a promising candidate as a DPP-4 inhibitor.

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Publication Date
Fri Apr 25 2025
Journal Name
Saudi Endodontic Journal
Insights into periapical inflammatory lesions of the jaws over 30 years in Iraq: A cross-sectional study
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Publication Date
Thu Feb 01 2024
Journal Name
Russian Journal Of Bioorganic Chemistry
Synthesis, Identification, Antioxidant, Molecular Docking, and In Silico ADME Study for Some New Derivatives Containing Thiourea Moiety
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Objective: Synthesized a series of new thiourea (TU) derivatives, tested their antioxidant activity, and investigated their expected biological activity by theoretical study (computational methods). Methods: The derivatives were made using a one-pot reaction with two steps. Initially, succinyl chloride was mixed with KSCN to make succinyl isothiocyanate. Then, primary and secondary amines were used to make TU derivatives. The theoretical studies were done by Swiss ADME and molecular docking via Genetic Optimization of Linkage Docking (GOLD). Then evaluate antioxidant activity using the DPPH scavenging method. Results: FT-IR, 1H NMR, and 13C NMR spectroscopy show the verification of all the prepared derivatives. Compounds (II), (VIII),

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Publication Date
Thu Feb 07 2019
Journal Name
Iraqi Journal Of Laser
Tapered Splicing Points SMF-PCF-SMF Structure based on Mach-Zehnder interferometer for Enhanced Refractive Index Sensing
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Photonic crystal fiber interferometers (PCFIs) are widely used for sensing applications. This work presented solid core-PCFs based on Mach-Zehnder modal interferometer for sensing refractive index. The general structure of sensor was applied by splicing short lengths of PCF in both sides with conventional single mode fiber (SMF-28).To apply modal interferometer theory collapsing technique based on fusion splicing used to excite higher order modes (LP01 and LP11). A high sensitive optical spectrum analyzer (OSA) was used to monitor and record the transmitted wavelength. This work studied a Mach-Zahnder interferometer refractive index sensor based on splicing point tapered SMF-PCF-SMF. Relation between refractive index sensitivity and tape

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Publication Date
Mon Mar 23 2020
Journal Name
Baghdad Science Journal
Molecular Modeling and in Silico Characterization of a Pathogenesis-Related Protein-10 (PR10) and its Coding Genes in some Oryza Species
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Rice is a major staple food for more than two thirds of the world population. Pathogenesis-related proteins-10 (PR10) have a range of 154 to 163 amino acid with molecular weight ~ 17 kDa.  They are acidic and generally intracellular and cytosolic proteins accumulate in plants in response to biotic and abiotic stresses. In the present study, a PR10 gene and its corresponding protein were characterized in O. sativa, O.  barthii, O. glaberrima, O. glumipatula, O. meridionalis, O. nivara, O. rufipogon and  O. punctata. The results revealed a narrow range of variation at both DNA and protein levels in all examined species except O. glumipatula. The latter showed a relatively

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Publication Date
Sun Oct 01 2023
Journal Name
Baghdad Science Journal
Evaluation of the cytotoxic effects of the colchicine compound isolated from the leaves of Calotropis procera (Ait) against MCF-7 and SK-GT-4 cancer cell lines.
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Alkaloids are regarded as important nitrogen-containing chemical compounds that serve as a rich source for discovering and developing new drugs where most plant-origin alkaloids have antiproliferation effects on different kinds of cancers. Alkaloids’ continence of Calotropis procera leaves are detected by two biochemical alkaloid reagents. Also GC-MS analysis for leaf alkaloid extract was done that showed the existence of one type of alkaloid compound at retention time12.8min detected as colchicine (C22H25N06( by comparing it with colchicine standard reference (Sigma Aldrich) with M.wt 399g/mol and percentage area 7.1%. Furthermore, identification, separation, and purification

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Publication Date
Wed Feb 20 2019
Journal Name
Political Sciences Journal
Polar structure in the international system
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Conclusion The observation of the phenomenon of structural evolution of the international system and its instability on a particular situation, by its transition from unipolar to polarity to bipolarism and then to unilateralism in the early 1990s led by the United States, and to the present moment, To say that the structure by which the hierarchy of superpowers or the regime is directed in terms of its various capacities that qualify it, and with the consent of the rest of the States directing the regime to lead and lead the world's first place, has no direct relation to the stability of this system, I hope other more influential in its stability. The structure of the new international order will be completely different in terms of the r

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Publication Date
Thu Aug 01 2013
Journal Name
Biochemistry
Mechanistic Insights from the Binding of Substrate and Carbocation Intermediate Analogues to Aristolochene Synthase
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Publication Date
Thu Apr 17 2025
Journal Name
مجلة كلية اللغات
Sentence structure in Omar Sayfuddin's story of Miracle
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Abstract: Stories, which are the result of a short text, adventure or experience description, reflect real or possible events-situations. Ömer Seyfettin, the representative of event storytelling in Turkish literature, is an important writer with his nationalist and patriotic identity. Ömer Seyfettin, who wrote many works in the genre of stories, generally addressed the social, historical and psychological issues of the founding years of the Republic of Turkey in these stories, as well as themes such as national values, human psychology, moral issues and social changes. The aim of this study is to examine the sentence structure in Ömer Seyfettin's stories called Miracle. The limitations of the study are determin

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Publication Date
Sun Apr 01 2018
Journal Name
Aquatic Geochemistry
The Origin and MgCl2–NaCl Variations in an Athalassic Sag Pond: Insights from Chemical and Isotopic Data
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Publication Date
Fri Apr 04 2025
Journal Name
European Journal Of Dentistry
The Effectiveness of Conventional and Advanced Aligning Archwires: The Insights of Two Randomized Clinical Trials
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Abstract<p> Objectives This study aimed to compare the clinical effectiveness of four aligning archwires: Superelastic Nickel-Titanium (Superelastic-NiTi), SmartArch, Copper-Nickel-Titanium (Cu-NiTi), and Speed Tubular coaxial-Nickel-Titanium (Tubular coaxial-NiTi), regarding the alignment efficiency, associated perception of pain, and possibility of inducing root resorption.</p><p> Materials and Methods This study includes two randomized clinical trials run in parallel. Patients with 5 to 9 mm of mandibular anterior teeth crowding according to Little's irregularity index (LII) who needed fixed orthodontic appliances without extraction were randomly assigned to four groups of</p> ... Show More
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