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.
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
... Show MoreIn 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
... Show MoreInflammatory 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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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
... Show More8-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
... Show MoreCardiovascular 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
... Show MoreBackground: 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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