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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
Mon Aug 01 2022
Journal Name
Journal Of Molecular Liquids
Study to amino acid-based inhibitors as an effective anti-corrosion material
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The inhibitory behavior of L-Cysteine (Cys) and its derivatives towards iron corrosion through density functional theory (DFT) was investigated. The current research study undertakes a rigorous evaluation of global as well as local reactivity descriptors of the Cys in protonated as well as neutral forms and the changes in reactivity after the combination of Cys into di- and tripeptides. The inhibitory effect of di- and tri-peptides increases since, in the molecular structure, the number of reaction centers increase. We computed the adsorption energies (Eads) and low energy complexes with most stability for the adsorption of small peptides and Cys amino acids onto the surfaces of Fe (1 1 1). We found that the adsorption of tri-peptides onto

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Publication Date
Sat Jan 01 2022
Journal Name
International Middle Eastern Simulation And Modelling Conference 2022, Mesm 2022,
MECHANICS OF COMPOSITE PLATE STRUCTURE REINFORCED WITH HYBRID NANO MATERIALS USING ARTIFICIAL NEURAL NETWORK
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Publication Date
Wed Dec 25 2019
Journal Name
Journal Of Engineering
Anti-Disturbance Compensator Design for Unmanned Aerial Vehicle
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In this paper, an Anti-Disturbance Compensator is suggested for the stabilization of a 6-DoF quadrotor Unmanned Aerial vehicle (UAV) system, namely, the Improved Active Disturbance Rejection Control (IADRC). The proposed Control Scheme rejects the disturbances subjected to this system and eliminates the effect of the uncertainties that the quadrotor system exhibits. The complete nonlinear mathematical model of the 6-DoF quadrotor UAV system has been used to design the four ADRCs units for the attitude and altitude stabilization. Stability analysis has been demonstrated for the Linear Extended State Observer (LESO) of each IADRC unit and the overall closed-loop system using Hurwitz stability criterion. A minimization to a

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Publication Date
Fri Oct 04 2024
Journal Name
Chemical Review And Letters
Newly designed 2-(aminomethyl)benzimidazole derivatives as possible tyrosine kinase inhibitors: synthesis, characterization, preliminary cytotoxic evaluation and in Silico studies
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Publication Date
Wed Sep 27 2023
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Evaluation of Anti-inflammatory Effects of Cinnamic Acid Against Dextran Sodium Sulfate Induced Ulcerative Colitis in Male Mice
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Inflammatory bowel disease (IBD) is a common chronic inflammatory disease of the gastrointestinal tract, including ulcerative colitis and Crohn's disease. ulcerative colitis (UC)  disease is characterized by chronic, persistent, recurrent, and nonspecific intestinal ulcers and mucosal inflammation. This study investigated the protective effects of cinnamic acid on dextran sodium sulfate (DSS) induced ulcerative colitis in mice. Forty adult male mice were collected and randomly divided into five groups, group Ӏ received a suspension of distill water and poloxamer, and group ӀӀ received 3% DSS in drinking water for 7 consecutive days. Two treatment groups received an oral suspension of cinnamic acid 50 and 25 mg/kg respectively an

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Publication Date
Wed Aug 31 2022
Journal Name
F1000research
Inflammatory markers in patients who presented with acute coronary syndrome and history of COVID-19 infection: a cross-sectional study
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Background: During the COVID-19 outbreak, the number of patients who have developed acute coronary syndromes (ACS) has soared rapidly, cardiovascular disease and mortality are influenced by the elevated inflammatory biomarkers. The aim of this study is to compare inflammatory markers between patients with ACS who hadn’t previously had COVID-19 and those who’d be infected within the preceding three months; as well as, evaluating the effect of statins on inflammatory biomarkers.

Methods: This is a comparative cross-sectional study of 42 patients who presented with ACS and had previously had COVID-19 and 48 patient who had never had CO

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Publication Date
Wed Mar 15 2023
Journal Name
Journal Of Baghdad College Of Dentistry
Effect of adding titanium dioxide nanoparticles on anti-microbial activity and surface detail reproduction of dental alginate
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Most dental works require a diagnostic impression; alginate is contemplated as the most popular material used for this purpose. Titanium dioxide nanoparticles show evidence of antimicrobial activity in the recent era, for this purpose, this study aimed to evaluate the effect of adding Titanium dioxide nanoparticles on antimicrobial activity and surface detail reproduction of alginate impression material. Materials and methods: Titanium dioxide nanoparticles (purity = 99%, size= 20nm) was added to alginate at three different concentrations (2%, 3% and 5%). 84 samples were prepared in total. Samples were tested for antimicrobial activity using a disc diffusion test, and surface detail reproduction was done using (ISO 21563:2021). One-way A

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Publication Date
Wed Feb 01 2023
Journal Name
Baghdad Science Journal
Potential Role of 8-Hydroxyguanosine and some Pro Inflammatory Cytokines as Biomarkers in Colorectal Cancer Iraqi Patients
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8-hydroxyguanosine (8-OHdG) is considered as an indicator of the oxidative stress. Pro inflammatory cytokines are critical parts of the pathophysiological processes to which treatment can be applied. The aim of this study was to evaluate 8-OHdG and pro inflammatory cytokines concentration in colon carcinoma patients. Blood samples were taken before treatment from 50 incident cases with colon cancer (stage III) admitted for health examination at the Nanakali Hospital in Erbil city with 45 healthy samples of controls with age range between 38-69 years for both groups. All studied parameters were estimated by ELISA. Participants at this study were 95 Participants ranged in age from 38 to 69 years, 50 Participants had been newly diagnosed wi

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Publication Date
Sat Oct 01 2022
Journal Name
Baghdad Science Journal
Assessment of Obesity, Dyslipidemia, Hyperglycemia, and Pro-Inflammatory Cytokines as Cardiovascular Disease Risk Factors in Acromegaly Patients
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Cardiovascular disease is one of the most common comorbidities associated with enlarged extremities, occurring in 60 % of patients with acromegaly. The aim of this study is to evaluate the relationship of growth hormone and insulin such as growth factor-1 with obesity, dyslipidemia, hyperglycemia, and pro-inflammatory cytokines (IL-2, IL-6, IL-10), as risk factors for cardiovascular disorder in acromegaly patients. Eighty subjects were included and categorized into two groups: 40 acromegaly patients and 40 of the control group. The results indicated weight excess, hyperglycemia, hypertension, lipid disorder, and elevated levels of interleukins (2, 6, and 10). The correlation of both GH and IGF-1 with each of weight, BMI, systolic blood p

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Publication Date
Thu Nov 13 2025
Journal Name
Journal Of Baghdad College Of Dentistry
The study of tempromandibular joint disorders and anti-cyclic citrullinated peptide antibodies in serum and saliva of patients with rheumatoid arthritis
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Background: Rheumatoid arthritis is an autoimmune disease that affects mainly the synovial membranes and articular structures and is characterized by chronic, systemic inflammation involving multiple joints.Being a synovial joint, the Temporomandibular Joint is subject to the same disorders affecting other synovial joints, including RA.Beside it was considered as a specific serological marker for diagnosing RA disease ,antibodies to cyclic citrullinated peptide have proven to be associated with joints destruction, though; it may play a potential role in the prediction of the disease severity. Materials and Methods: Sixty nine individuals (69) were enrolled in this study, forty nine (49) were patients diagnosed with Rheumatoid Arthritis, a

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