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In-silico design, molecular docking, molecular dynamic simulations, Molecular mechanics with generalised Born and surface area solvation study, and pharmacokinetic prediction of novel diclofenac as anti-inflammatory compounds
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The prostaglandins inside inflamed tissues are produced by cyclooxygenase-2 (COX-2), making it an important target for improving anti-inflammatory medications over a long period. Adverse effects have been related to the traditional usage of non-steroidal anti-inflammatory drugs (NSAIDs) for the treatment of inflammation, mainly centered around gastrointestinal (GI) complications. The current research involves the creation of a virtual library of innovative molecules showing similar drug properties via a structure-based drug design. A library that includes five novel derivatives of Diclofenac was designed. Subsequently, molecular docking through the Glide module and determining the binding free energy implementing the Prime-MMGBSA module by the Schrödinger software package was used to identify compounds that showed marked specificity towards the COX-2 isoform. In addition, the ligands are subject to evaluation of their drug-like properties and ADMET (absorption, distribution, metabolism, excretion, and toxicity) characteristics using the QikProp module. Finally, molecular dynamics simulation has been calculated for the best molecule. The docking results indicated that all compounds own a predictive capability for specific binding to the COX-2 enzyme compared to the standard drug with a docking score range from -10.07 to -10.66 Kcal/mole, thus potentially overcoming the limitations imposed previously by the drugs currently used in clinical use. The ADMET analysis of the virtually active compounds demonstrated an acceptable drug-like profile and desirable pharmacokinetics properties. MM/GBSA calculation revealed that all the suggested compounds exhibited favorable free binding energies (-49.150 to - 60.185 Kcal/mole), indicating their strong potential to fit well into the COX-2 receptor. Finally, the MD simulation study revealed that compound 1 had perfect alignment with COX-2 receptor. The findings indicated that the compounds possess a predictive capability for specific binding to the COX-2 enzyme, thus potentially surmounting the restrictions imposed by the drugs currently employed in clinical use.

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Publication Date
Wed Mar 18 2020
Journal Name
Baghdad Science Journal
Solutions and Recent Challenges Related to Energy in Wireless Body Area Networks with Integrated Technologies: Applications and Perspectives
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          In this paper, we have investigated some of the most recent energy efficient routing protocols for wireless body area networks. This technology has seen advancements in recent times where wireless sensors are injected in the human body to sense and measure body parameters like temperature, heartbeat and glucose level. These tiny wireless sensors gather body data information and send it over a wireless network to the base station. The data measurements are examined by the doctor or   physician and the suitable cure is suggested. The whole communication is done through routing protocols in a network environment. Routing protocol consumes energy while helping non-stop communic

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Publication Date
Fri Aug 06 2021
Journal Name
Research Journal Of Pharmacy And Technology
Synthesis, Antimicrobial evaluation and Docking study of new Schiff bases of benzo[d]oxazol-5-amine derivatives.
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Objective: Benzoxazole derivatives have antifungal, anticancer, antibacterial, and anticonvulsant function. Encouraged by this comment, we agreed to synthesize new Benzoxazole compounds connected to the bases of Schiff's. Methods: 2,4-diaminophenol (1) was prepared by the reaction of 2,4-dinitrophenol and sodium dithionate. Compound (1) reacted with either acetic acid to afford compound (2) or with formic acid to afford compound (3). The Schiff bases were preparation from the reaction condensing reaction of compound (2) or (3) and aromatic aldehydes or ketone; [p-nitrobenzaldehyde, p-hydroxybenzaldehyde, p-chlorobenzaldehyde, p-bromoacetophenone and terephthaldehyde]. Results: FTIR and 1H-NMR spectroscopy characterized all of the pr

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Publication Date
Tue Jun 20 2023
Journal Name
Baghdad Science Journal
Insulin Like Growth Factor Binding Protein 7 as a Novel Diagnostic Marker in Sera of Iraqi Patients with Acromegaly
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The purpose of this study was to measure serum levels of insulin-like growth factor-binding protein (IGFBP7), Insulin-like Growth Factor 1 (IGF-1), Growth Hormone (GH), Interleukin 6 (IL-6) and insulin in acromegaly patients and healthy controls. The acromegaly group had 60 patients, while the population group had 30 people who had never had acromegaly before. The concentration of IGFBP7, IGF-1, GH, IL-6, and insulin were determined. The results of the present study indicate that IGFBP7 level in the acromegaly group was significantly lower (1.690.07 ng/mL vs. 2.740.12 ng/mL, respectively, p = 0.001). IGF-1, GH, IL-6, and insulin concentrations were also significantly higher in acromegaly patients. The diagnostic accuracy (2.194) was exce

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Publication Date
Tue Sep 08 2020
Journal Name
Baghdad Science Journal
A Study of Apelin-36 and GST Levels with Their Relationship to Lipid and Other Biochemical Parameters in the Prediction of Heart Diseases in PCOS Women Patients
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This work studies the role of serum apelin-36 and Glutathione S-transferases (GST) activity in association with the hormonal, metabolic profiles and their link to the risk of cardiovascular disease (CVD) in healthy and patients' ladies with polycystic ovary syndrome (PCOS). A total of fifty-four (PCOS) patients and thirty-one healthy woman as a control have been studied. The PCOS patients were subdivided on the basis of body-mass-index (BMI), into 2-subgroups (the first group was obese-PCOS with BMI ≥ 30 and the second group was non-obese PCOS MBI<30). Fasting-insulin-levels and Lipid-profile, Homeostatic-model assessment-of-insulin-resistance (HOMA-IR), follicle-stimulating-hormone (FSH), luteinizing-hormone (LH), testosterone and

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Publication Date
Sat Oct 24 2020
Journal Name
Pramana
The neutron halo structure of 14B, 22N, 23O and 24F nuclei studied via the generalised Woods–Saxon potential
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The radial wave functions of the generalise dWoods–Saxon (GWS) potential within the two-body model of (Core + n) have been used to study the ground-state density distributions of protons, neutrons and matter and the associated root mean square (rms) radii of neutron-rich 14B, 22N, 23O and 24F halo nuclei. The calculated results show that the radial wave functions of the generalised Woods–Saxon potential within the two-body model succeed in reproducing neutron halo in these exotic nuclei. Elastic electron scattering form factors for these nuclei are studied by combining the charge density distributions with the plane-wave Born approximation (PWBA).

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Publication Date
Sun Oct 02 2022
Journal Name
Engineering, Technology &amp; Applied Science Research
Static and Dynamic Behavior of Circularized Reinforced Concrete Columns Strengthened with Hybrid CFRP
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In this study, three strengthening techniques, near-surface mounted NSM-CRFP, NSM-CFRP with externally bonding EB-CFRP, and hybrid CFRP with circularization were studied to increase the seismic performance of existing RC slender columns under lateral loads. Experimentally, 1:3 scale RC models were studied and subjected to both lateral static load and seismic excitation. In the dynamic test, a model was subjected to El Centro 1940 NS earthquake excitation by using a shaking table. According to the test results, the strengthening techniques showed a significant increase in load carrying capacity, of about 86.6%, and 46.6%, for circularization and NSM-CFRP respectively, of the reference unstrengthened columns. On the other hand, column

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Publication Date
Thu Jun 30 2022
Journal Name
Journal Of Economics And Administrative Sciences
Analysis of Models (NAGARCH & APGARCH) by Using Simulations
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Simulation experiments are a means of solving in many fields, and it is the process of designing a model of the real system in order to follow it and identify its behavior through certain models and formulas written according to a repeating software style with a number of iterations. The aim of this study is to build a model  that deals with the behavior suffering from the state of (heteroskedasticity) by studying the models (APGARCH & NAGARCH) using (Gaussian) and (Non-Gaussian) distributions for different sample sizes (500,1000,1500,2000) through the stage of time series analysis (identification , estimation, diagnostic checking and prediction). The data was generated using the estimations of the parameters resulting f

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Publication Date
Fri Jan 01 2010
Journal Name
International Journal Of Communication Networks And Distributed Systems
A novel Radon-based multi-carrier direct sequence code division multiple access transceiver design and simulation
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Multi-carrier direct sequence code division multiple access (MC-DS-CDMA) has emerged recently as a promising candidate for the next generation broadband mobile networks. Multipath fading channels have a severe effect on the performance of wireless communication systems even those systems that exhibit efficient bandwidth, like orthogonal frequency division multiplexing (OFDM) and MC-DS-CDMA; there is always a need for developments in the realisation of these systems as well as efficient channel estimation and equalisation methods to enable these systems to reach their maximum performance. A novel MC-DS-CDMA transceiver based on the Radon-based OFDM, which was recently proposed as a new technique in the realisation of OFDM systems, will be us

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Publication Date
Mon Apr 04 2022
Journal Name
Journal Of Research In Medical And Dental Science
Efficacy of Varnishes with: Bioactive Glass, Recaldent Technology and Silver Diamine Fluoride in Comparison with Sodium Fluoride on Tooth Surface Micro-hardness (an In Vitro Study)
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Efficacy of Varnishes with: Bioactive Glass, Recaldent Technology and Silver Diamine Fluoride in Comparison with Sodium Fluoride on Tooth Surface Micro-hardness (an In Vitro Study)

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Publication Date
Wed Jun 24 2020
Journal Name
Systematic Reviews In Pharmacy
Synthesis, Characterization and Spectroscopic Study of New Metal Complexes form Heterocyclic Compounds for Photostability Study
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In present project, new Schiff base of 4, 4'- (((1E, 1'E)-1,4-.phenylenebis- (methane-ylylidene))-bis-(azane-ylylidene)) bis-(5-(4-chlorophenyl) -4H -1,2,4-triazole-3-thione) (L3) has been synthesized by condensation of 4-amino-5-(4-chlorophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione with benzene-1,4-dicarboxaldehyde. The new asymmetrical Schiff base (L3) used as a ligand to synthesize a new complex with Co(II), Ni(II), Cu(II), Pd(II), and Pt(IV) metal ions by 1:2 (Metal: ligand) ratio. New ligand and their complexes have been exanimated and Confirmed by Fourier-transform infrared (FT-IR), Ultraviolet-visible (UV-visible), Proton nuclear magnetic resonance (1HNMR), carbon13 nuclear magnetic resonance (13CNMR), carbon-hydrogen nitrogen sulf

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