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.
Propranolol is a nonselective-adrenergic blocker used in the treatment of hypertension, cardiac arrhythmias, and angina pectoris. A significant problem in propranolol therapy is that it undergoes extensive presystemic metabolism after oral administration leading to reduced bioavailability. In this study, two new propranolol derivatives have been designed, synthesized and characterized. These compounds were formed by acylation of propranolol followed by nucleophilic substitution reaction of acylated propranolol, these derivatives were analyzed for IR, CHN, melting points, and evaluated for their lipophilic properties compared with propranolol. The lower partition coefficient of these two derivatives revealed that the prodrug approach may be
... Show MoreIn this research, two drugs were bonded through amide and ester attachment, using lactic acid as aspacer binder, produced di pro drug such as Procain and Ciprofloxacin. Since Procain has ailocail anesthetic action and Ciprofloxacin as antibacterial drug was reacted with lactic acid produced ester compound (1), then the carboxylic acid of lactic acid could reacted with free Procain oil produced amide attachment, the controlled drug release in different pH values at 37C˚was studied to improve their characteristic and to minimize the side effect of the drug could be used in broad spectrum activity as atherapeutic material.This mutual prodrug was used with another biological active drug instead of single action. The prepared prodrug was charac
... Show MoreEconazole nitrate (EN) is considered as the most effective agent for the treatment of all forms of
dermatomycosis caused by dermatophytes. This study was carried out to formulate a stable
Econazole nitrate solution for a topical use through preparation of different formulas and selected
the most suitable one. The results indicated that the use of propylene glycol and ethanol as a vehicle
for EN which is very slightly soluble in water gave amore stable formula as EN topical solution,
with a shelf life of about 3.15 years .The data also indicated that the light accelerated the
degradation of EN, while the type of container (glass or plastic) had no effect on the rate of drug.
The overall results of this study suggest t
All the prepared metal complexes of Pt (IV), Au(III), Rh (III), Co (II) and V(IV) with new ligand sodium [5-(p-nitro phenyl)-/4-phenyl-1,2,4-triazole-3-dithiocarbamato hydrazide] (TRZ.DTC) have been synthesized and characterized in solid state by using flame atomic absorption, elemental analysis C.H.N.S, FT-IR ,UV-Vis Spectroscopy, conductivity and magnetic susceptibility measurements. The nature of the complexes formed in ethanolic solution has been studied following the molar ratio method also was studied stability constant and found to be stable in molar ratio1:1 of VL (IV) and CoL(II) while Pt(IV), Au(III) and Rh(III) complexes stable in molar ratio 1:2 as well as the molar absorptivity for these complexes were calculated. From the prev
... Show MoreEncryption of data is translating data to another shape or symbol which enables people only with an access to the secret key or a password that can read it. The data which are encrypted are generally referred to as cipher text, while data which are unencrypted are known plain text. Entropy can be used as a measure which gives the number of bits that are needed for coding the data of an image. As the values of pixel within an image are dispensed through further gray-levels, the entropy increases. The aim of this research is to compare between CAST-128 with proposed adaptive key and RSA encryption methods for video frames to determine the more accurate method with highest entropy. The first method is achieved by applying the "CAST-128" and
... Show MoreAbstract:
Purpose\The researcher paper aims to determine the impact of information technology on the job performance, for Iraq private ban as through the use of technology dimensions of job performance.
The aim of this research: this study aims to discuss the importance of information technology and its role in achieving job performance and its impact on the Iraq banking sector design/ methodology/ approach used entrance design/methodology/approach- pilot, the questionnaire was used to collect data in order to develop a model to measure reliably and correctly to the variables of information technology and job performance, and hypotheses were tested through the use of some statisti
... Show MoreIt aim current researchs֬ to identify the impact of a proposed strategy in accordance with the objectives of science in the achievement and some science processes, where the experimental method was adopted, and define the research community was students second grade averag in Education Bagdad / Rusafa third, research sample intentionally chosen as school Radwan, and (30) students experimental group and (29) of control group, research tools were achievement test and the test of science operations and use the appropriate statistical tools to process information and data, showing results, the experimental group surpassed the control group in the collection and operations science, and light it, the researcher recommended several recommendat
... Show MoreAltruism is one of good qualities of human being expressing his highness and triumph. Self control has A signifies in a lot of psychological, educational, Social, ethical and healing fields Where the higher self control relates with high degrees of carefulness accuracy, problem solving, choice. judgment and decision making. the present study aimos at measuring altruism among university students , self control among them , recognizing the statistically differences significance on self control among university students according to gender variable and recognizing the correlation between attruism and self control among university students . the sample consists of the basic application one (200) students (100) males and (100) males that had
... Show MoreAbstract-Industrial and urban development has resulted in the spread of plastic waste and the increase in the emissions of carbon dioxide resulting from the cement manufacturing process. The current research aims to produce green (environmentally friendly) concrete by using plastic waste as coarse aggregates in different proportions (10% and 20%) and nano silica sand powder as an alternative to cement in different proportions (5% and 10% by weight). The results showed that compressive strength decreased by 12.10% and 19.23% for 10% and 20% plastic waste replacement and increased by 12.89% and 20.39% for 5% and 10% silica sand replacement respectively at 28 days. Flexural strength decreased by 12.95% and 19.64% for 10% and 20% plastic waste
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