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.
Weibull distribution is considered as one of the most widely distribution applied in real life, Its similar to normal distribution in the way of applications, it's also considered as one of the distributions that can applied in many fields such as industrial engineering to represent replaced and manufacturing time ,weather forecasting, and other scientific uses in reliability studies and survival function in medical and communication engineering fields.
In this paper, The scale parameter has been estimated for weibull distribution using Bayesian method based on Jeffery prior information as a first method , then enhanced by improving Jeffery prior information and then used as a se
... Show MoreThe interaction in the city is reflected in the movement of people motivated by their activities and their economic and social goals, which include many variables subject to the planning process in the interpretation of this movement and the mapping of trends of transport intensity through the concept of transport function and its functional relationships with the uses of the earth in the sustainability and effectiveness of the movement of transport and Economic activity and population movement. Transport planners are concerned with the requirements of land use, which are linked to and included in the transport planning process as a factor for the future transport needs. There is a strong relationship between the transport system
... Show MoreBilosomes are nanocarriers that contain bile salts in their vesicular bilayer, thereby enhancing their flexibility and durability in the gastrointestinal tract. Unlike conventional vesicular systems they provide distinct advantages such as streamlined manufacturing procedures, cost efficiency, and improved stability. The main objective of this study was to attain a comparison of the pharmacokinetic parameters of nisoldipine (NSD) after administering an ordinary NSD suspension and an NSD-loaded bilosome suspension. The study used 60 Swiss albino rats weighing 200±15 g and divided into two groups (n=30 each). A dose of 2.2 mg/kg of NSD was administered from the ordinary NSD suspension to the rats of the first group and the same dose
... Show MoreCladosporium sp. plays an important role in human health, it is one of the pathogenic fungi which cause allergy and asthma and most frequently isolated from airborne spores. In this study, a couple of universal PCR primers were designed to identify the pathogenic fungi Cladosporium sp. according to conserved region 5.8S, 18S and 28S subunit ribosomal RNA gene in Cladosporium species. In silico RFLP-PCR were used to identify twenty-four Cladosporium strains. The results showed that the universal primer has the specificity to amplify the conserved region in 24 species as a band in virtual agarose gel. They also showed that the RFLP method is able to identify three Cladosporium spe
... Show MoreThe objective of this study is to determine levels of some pro-inflammatory cytokines (IL-12 and SIL-2R) in pregnant women with polycystic ovary syndrome (PCOS) and also to determine incidence of spontaneous abortion during first trimester in pregnant women with PCOS compared with non-PCOS pregnant women. This Study was performed on (93) women, consisted of: 1- (63) pregnant women during the first trimester, which included:A- (33)PCOS pregnant women and subdivided into the following groups: (20) successful pregnant PCOS, (7) blighted Ovum PCOS and (6) missed abortion PCOS. B- (30) non-PCOS pregnant women, which included: (27) successful pregnant control and (3) non-PCOS pregnant women were withdrawn from this study because of their abortion
... Show MoreDespite extensive investigations, an effective treatment for sepsis remains elusive and a better understanding of the inflammatory response to infection is required to identify potential new targets for therapy. In this study we have used RNAi technology to show, for the first time, that the inducible lysophosphatidylcholine acyltransferase 2 (LPCAT2) plays a key role in macrophage inflammatory gene expression in response to stimulation with bacterial ligands. Using siRNA- or shRNA-mediated knockdown, we demonstrate that, in contrast to the constitutive LPCAT1, LPCAT2 is required for macrophage cytokine gene expression and release in response to TLR4 and TLR2 ligand stimulation but not for TLR-independent stimuli. In addition, cells transfe
... Show MoreAn experimental and theoretical works were carried out to model the wire condenser in the domestic refrigerator by calculating the heat transfer coefficient and pressure drop and finding the optimum performance. The two methods were used for calculation, zone method, and an integral method. The work was conducted by using two wire condensers with equal length but different in tube diameters, two refrigerants, R-134a and R-600a, and two different compressors matching the refrigerant type. In the experimental work, the optimum charge was found for the refrigerator according to ASHRAE recommendation. Then, the tests were done at 32˚C ambient temperature in a closed room with dimension (2m*2m*3m). The results showed that th
... Show MoreThe novel heterocyclic organozinc compounds were prepared from the reaction of diazonum salt cytosine zinc chloride with thymol and vanilin as coupler components. The prepared compounds were characterized by elemental analysis and UV-Vis, FTIR and 1HMNR spectroscopic techniques. The biological activity was also studied for all prepared compounds.
Living in sustainable residential place is one of the most important factors affecting the quality of life in neighborhood complex within the vertical housing complexes. This research focuses on indicators of social sustainability because of their effective impact in achieving a good quality of life . The most prominent of these indicators include: (social interaction, neighborhood grouped and trust, social cohesion, security and safety, privacy, connectivity opportunities for meeting and , and community participation, and cultural diversity). This was done through a questionnaire (for the residents of the Al-Salam residential complex in the city of Baghdad), and the form includes a set of questions related to indicators of social sustai
... Show MoreA new Schiff base ligand Bis-1,4-di[N-3-(2-hydroxy-1-amino)- acetophenonylidene] benzylidene [L] and its complexes with (Mn(II) ,Co(II) ,Ni(II and Cu(II)) were synthesized . The ligand was prepared in two steps. In the first step a solution of (terphthalaldehyde) in methanol reacts under reflux with (p-aminoacetophenone) to give an intermediate compound [1-[3-({4-[(3-Acetyl-phenylimino)-methyl]-benzylidene}-amino)-phenyl]- ethanone which reacts in the second step with (2-Amino-phenol) giving the mentioned ligand. The complexes were synthesized by addition the corresponding metal salt solution to the solution of the ligand in methanol under reflux in (1:1) metal to ligand ratio. On the basis of, molar conductance, I.R., UV-Vis, HPLC, chlorid
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