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.
In this work, mesoporous silica SBA-15 was prepared and functionalized with amine groups (i.e., NH2) to form NH2/SBA-15. The curcumin (CUR) was encapsulated into the surface and pore of NH2/SBA-15 to create CUR@NH2/SBA-15 as an efficient carrier in drug delivery systems (DDSs). The three samples (i.e., SBA-15, NH2/SBA-15, and CUR@NH2/SBA-15) were characterized. The study investigated the effect of the carrier dose, initial CUR concentration, pH, and contact time on the CUR loading efficiency (DLE%) via adsorption. The best DLE% for the SBA-15 and NH2/SBA-15 were found to be 45% and 89.7%, respectively. The Langmuir isotherm had a greater correlation coefficient (R2) of 0.998 for SBA-15. A pseudo-secondorder kinetic model seemed to fit well
... Show MoreThe qualified subjects for this study included 33 patients with benign and malignant oral tumors aged 15-75 years and 31 matched age and gender healthy subjects used as control. Proteins measurements included total protein, albumin, globulines in sera and saliva samples, and immunoglobulins (IgG, IgM, IgA) in sera samples of control and patients. Meanwhile, polyacrylamide gel electrophoresis (PAGE) was used to differentiate between protein patterns in both serum and saliva samples among the studied groups. The gel was also stained for glycoprotein to evaluate as well the changes in glycoprotein contents. For total protein, the results revealed a signifigant increase (P?0.01) in both samples (serum and saliva) of patient group. Albumin conce
... Show MoreJM Karhoot, AA Noaimi, WF Ahmad, The Iraqi Postgraduate Medical Journal, 2012 - Cited by 7
Objectives: To determined the levels of lipid profile (TC, TG, HDL-c, LDL-C, VLDL) in diabetic and diabetic neuropathy patients and compare the results with control group. Also, to compare Atherogenic Index of Plasma (AIP) levels in these groups that may be predict prone of patients to cardiovascular disease. Methodology: Ninety subjects were enrolled in this study with aged ranged (40-65) years and BMI with (30-35) Kg/m2 that divided into three groups as follows: group one (G1) consists of 30 healthy individuals as a control group, group two (G2) consists of 30 patients with diabetes and group three (G3) consists of 30 patients with diabetes and neuropathy as complication. Electrochemical Skin Conductance (Feet Mean), Electrochemic
... Show MoreObjective: Knee osteoarthritis is a common disabling chronic disease globally. Many pharmacological agents have been used efficiently in treatment of knee osteoarthritis. This study aims to evaluate metformin and serratiopeptidase together in treatment and stop of osteoarthritis progression by different mechanisms. Methods: Present study was a randomized clinical trial study conducted in Al-Kindi teaching hospital through the period from 1st January to 30th of May, 2017 on two groups of 80 osteoarthritis patients (group I; treated with metformin 850 mg oral tablets) and (group II; treated with metformin 850 mg oral tablets and serratiopeptidase 20 mg oral tablets). Parameters of two groups were compared with those of 40 normal healt
... Show MoreCardiovascular risk is independently increased by plasma lipids abnormalities (low- density and high density lipoprotein -cholesterol and triglycerides). Most patients have more than one lipid abnormality. Combination therapy with lipid-modifying agents could offer an important therapeutic option for improving the overall lipid profile. Combinations have demonstrated to provide additive efficacy and significant reductions in coronary events . This study was designed to evaluate the effect of ezetimibe, when used in combination with other hypolipidaemic agents ( statins) on lipid profile as well as on liver function ,renal function, oxidative stress, and platele
... Show MoreSolubility problem of many of effective pharmaceutical molecules are still one of the major obstacle in theformulation of such molecules. Candesartan cilexetil (CC) is angiotensin II receptor antagonist with very low water solubility and this result in low and variable bioavailability. Self- emulsifying drug delivery system (SEDDS) showed promising result in overcoming solubility problem of many drug molecules. CC was prepared as SEDDS by using novel combination of two surfactants (tween 80 and cremophore EL) and tetraglycol as cosurfactant, in addition to the use of triacetin as oil. Different tests were performed in order to confirm the stability of the final product which includes thermodynamic study, determination of self-emulsificat
... Show MoreIn the current worldwide health crisis produced by coronavirus disease (COVID-19), researchers and medical specialists began looking for new ways to tackle the epidemic. According to recent studies, Machine Learning (ML) has been effectively deployed in the health sector. Medical imaging sources (radiography and computed tomography) have aided in the development of artificial intelligence(AI) strategies to tackle the coronavirus outbreak. As a result, a classical machine learning approach for coronavirus detection from Computerized Tomography (CT) images was developed. In this study, the convolutional neural network (CNN) model for feature extraction and support vector machine (SVM) for the classification of axial
... Show MoreIn the current study, wild land plant specimens were collected during the flowering and fruiting period of these plants in February, April, June, August, and October 2023 from the riparian area of the Dujail River, Salahaldin Province, north of Baghdad, Iraq. Identified and the results showed that the number of these species were: 104 species, belong to 29 plant families, Included 26 dicotyledon families with 76 genera and 96 species. The asteraceae family was the most diverse, with 30 species, followed by Brassicaceae with (12) species. Additionally, there were 13 families represented by only one species in Dujail River which included: Apocynaceae, Berberidaceae, Capparaceae, Caryophyllaceae, Convolvulaceae, Geraniaceae, Lythraceae
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