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.
Helminthiasis is a significant economic burden on grazing cattle. Increased resistance to currently available synthetic anthelmintics used to treat helminthiasis, and anthelmintic residues in meat and dairy products pose a significant worldwide health threat. These obstacles require the development of new anthelmintics capable of combating drug resistance while also exhibiting improved safety profiles. Rhynchosia cana (Fabaceae) is a herb that has historically been used as a worm expeller. To evaluate the phytochemical profile and explore the anti-oxidant and anthelmintic effects of different extracts of Rhynchosia cana (R. cana) by In silico and In vitro methods. Using standardised chemical t
... 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 MoreTechnology developed at very rapid paces in the last decade of the twentieth century and what followed, especially communication technology, as the World Wide Web appeared in the mid-nineties of the last century, Facebook in 2004 and 2006, the mobile phone, 1993, 1994, and social networking sites. The other. These technological developments have had an impact on societies, whether among individuals in one country or among different peoples. The citizen in any part of the world has become a journalist who practices the work of a specialized or professional journalist, even if he does not know how to read and write, or has a low level of education, as he can now transmit events from wherever he is to the world, through his personal page, or v
... Show MoreBackground: A noninvasive method of determining the severity of coronary artery disease (CAD) is the use of cardiac biomarkers. This study aimed to investigate the use of serum levels of high-sensitivity cardiac troponin I (hs-cTnI) and N-terminal pro–B-type natriuretic peptide (NT-proBNP) in determining CAD severity.Methods: This cross-sectional study included 125 participants categorized by coronary angiographic results into 3 groups: group I (no or < 50% stenosis), group II (1 or 2 vessels with ≥ 50% stenosis), and group III (left main stem or ≥ 3 vessels with ≥ 50% obstruction). Serum hs-cTnI and NT-proBNP levels were measured by enzyme-linked immunosorbent assay. Data were analyzed using SPSS version 25.0 and described as pe
... 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 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 MoreVisible 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 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 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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