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.
The research utilizes data produced by the Local Urban Management Directorate in Najaf and the imagery data from the Landsat 9 satellite, after being processed by the GIS tool. The research follows a descriptive and analytical approach; we integrated the Markov chain analysis and the cellular automation approach to predict transformations in city structure as a result of changes in land utilization. The research also aims to identify approaches to detect post-classification transformations in order to determine changes in land utilization. To predict the future land utilization in the city of Kufa, and to evaluate data accuracy, we used the Kappa Indicator to determine the potential applicability of the probability matrix that resulted from
... Show MoreRice (Oryza sativa) is a fundamental food for the majority of world population. Cyclin Dependent Kinase -A (CDKA) accelerates transition through different stages of cell cycle and contributes in gametes formation. In the present investigation, a CDKA encoding gene along with the corresponding protein were characterized in O. sativa Indica Group, O. glaberrima, O. barthii, O. brachyantha, O. glumipatula, O. longistaminata, O. meridionalis, O. nivara, O. punctata and O. rufipogon using in silico analyses. The results reflected little variation in most species except O. longistaminata and O. brachyantha. Compared with the remaining species, O. longistaminata
... Show MoreLithium-based rechargeable batteries (LbRBs) are essential for applications in vehicles, wearable electronics, and large-scale energy storage due to their high energy density. However, safety concerns associated with flammable organic electrolytes hinder further development. Advancing Li-ion battery technology requires improved conductivity, energy density, and safety, particularly in the development of all-solid-state lithium-ion batteries (ASSLiBs). This work explores carboxymethyl cellulose (CMC)-based solid polymer electrolytes (SPEs) as sustainable alternatives for lithium-ion batteries. The synergistic effects of 1-butyl-3-methyl imidazolium chloride ([BMIm]Cl) ionic liquid, as a plasticizer, and lithium acetate (LiCH3COO) enhance the
... Show MoreIntroduction: Metabolism is a vital technique in the field of medical research. It offers an insight into the etiopathogenesis of diseases and the formulation of personalized treatment regimens. Biochemical and metabolic alterations require innovative therapeutic approaches in polycystic ovarian syndrome (PCOS). Trace elements, like copper and zinc, may help treat PCOS due to their relation to metabolism. Objective: The aim of this work was to explore the metabolic impact of copper and zinc supplementation in women with PCOS using state-of-the-art metabolomics technologies. Methods: This study included fifty PCOS patients and fifty healthy subjects. High-resolution mass spectrometry (HRMS) and nuclear magnetic resonance
... Show MorePhosphorus‐based Schiff base were synthesized by treating bis{3‐[2‐(4‐amino‐1.5‐dimethyl‐2‐phenyl‐pyrazol‐3‐ylideneamino)ethyl]‐indol‐1‐ylmethyl}‐phosphinic acid with paraformaldehyde and characterized as a novel antioxidant. Its corresponding complexes [(VO)2L(SO4)2], [Ni2LCl4], [Co2LCl4], [Cu2LCl4], [Zn2LCl4], [Cd2LCl4], [Hg2LCl4], [Pd2LCl4], and [PtL
... Show More1,3,4-oxadizole and pyrazole derivatives are very important scaffolds for medicinal chemistry. A literature survey revealed that they possess a wide spectrum of biological activities including anti-inflammatory and antitumor effects.
To describe the synthesis and evaluation of two classes of new niflumic acid (NF) derivatives, the 1,3,4-oxadizole derivatives (compounds 3 and (4A-E) and pyrazole derivatives (compounds 5 and 6), as EGFR tyrosine kinase inhibitors in silico and in vitro.
The designed compounds were synthesized using convent
Visible Light Communication (VLC) has emerged as a powerful technique for wireless communication systems. Providing high data rate and increasing capacity are the major problems in VLC. Recent evidence suggests that Multiple Input Multiple Output (MIMO) technique can offers improved data rates and increased link range. This paper describes the design and implementation of visible light communication system in indoor environment exploring the benefits of MIMO. The specific objective of this research was to implement a 4× 4 Multiple Input (LEDs) Multiple Output (photodetectors)-VLC communication system, where a 16 white power LEDs in four arrays are setting up at transmitter and four RX modules are setting up at receiver side without the nee
... Show MoreThis paper proposes a compact, plasmonic-based 4 × 4 nonblocking switch for optical networks. This device uses six 2 × 2 plasmonic Mach-Zehnder switch (MZS), whose arm waveguide is supported by a JRD1 polymer layer as a high electro-optic coefficient material. The 4 × 4 switch is designed in COMSOL environment for 1550 nm wavelength operation. The performance of the proposed switch outperforms those of conventional (nonplasmonic) counterparts. The designed switch yields a compact structure ( 500 × 70 µ m 2 ) having V π L = 12 V · µ m , 1.5 THz optical bandwidth, 7.7 dB insertion loss, and −26.5 dB crosstalk. The capability of the switch to route 8 × 40 Gbps WDM signal is demonstrated successfully.
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