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.
All new compounds synthesized by many reactions starting from a product the compounds [I]a,b from reaction of 3-phenylenediamine or 4-phenylenediamine with chloroacetyl chloride, then the compounds [I]a,b reacted with potassium thiocyanate to yield compounds [II]a,b. While the compounds[III]a,b yield from reacted the compounds [I]a,b with sodium azide then the compounds [III]a,b reacted 1,3-dipolar cycloaddition reaction with acrylic acid to give compounds [IV]a,b and the later compounds reacted with phenylene diamine to product benzimidazole compounds [V]a,b . In addition to synthesized acid chloride compounds [VI]a,b by reacted the compounds [IV]a,b with thionyl chloride .Finally reacted the compounds [VI]a,b with different aromatic amine
... Show MoreThe most common cause of upper respiratory tract infection is coronavirus, which has a crown appearance due to the existence of spikes on its envelope. D-dimer levels in the plasma have been considered a prognostic factor for COVID-19 patients.
The aim of the study is to demonstrate the role of COVID-19 on coagulation parameters D-dimer and ferritin with their association with COVID-19 severity and disease progression in a single-center study.
The design of the interior spaces process the product of intellectual civilization expresses the prevailing thought, discoverers of principles and beliefs through the sheen reflects the present, and generating languages graphical variety caused a different revolution in design mounting structure, and because of the complex nature of the interior spaces were and we have to be a reflection of cultural reality of being a form of cultural expression and true embodiment of scientific developments prevailing for each stage where she was born, the changes occurring in human thought and then extremism and the discrepancy tastes among individuals all communities factors have caused a change in the design structure involving modernization an
... Show MoreIn this work, an investigation for the dynamic analysis of thin composite cylindrical and spherical shells is presented. The analytical solution is based upon the higher order shear deformation theory of elastic shells from which the developed equations are derived to deal with orthotropic layers. This will cover the determination of the fundamental natural frequencies and mode shapes for simply supported composites cylindrical and spherical shells.
The analytical results obtained by using the derived equations were confirmed by the finite element technique using the well known Ansys package. The results have shown a good agreement with a maximum percentage of discrepancy, which gives a confidence o
... Show MoreBackground: This study aimed to use the combined mesio-distal crowns widths of maxillary incisors and first molars as predictors to the combined mesio-distal crowns widths of maxillary and mandibular canines and premolars. Materials and methods: The sample included 110 Iraqi Arab subjects with an age ranged between 17-25 years and class I skeletal and dental relations. The crown widths of maxillary teeth and mandibular canines and premolars were measured at the largest mesio-distal dimension on the study casts using digital electronic caliper with 0.01 mm sensitivity. Pearson’s correlation coefficient was used to determine the relation between the combined mesio-distal crowns widths of maxillary incisors and first molars and the combined
... Show MoreAim: To evaluate the commercial pure titanium disks that structuring by laser in two design (dot and groove) each one with three different laser scan (5, 15 and 25) and comparing with titanium surface that not subjected to any surface structuring (control) through measuring the wettability test and surface roughness test. Materials and methods: Structuring on the surface of the commercial pure titanium (CP Ti) disks was performed via using fiber laser CNC machine in two design (dot and groove) in three different laser scans (5, 15 and 25), then the structuring disks analyzed with the control group by atomic force microscope and water contact angle test. Results: The results of this study showed that the surface roughness and the wettability
... Show MoreVolatile organic compounds (VOCs) from uninfested and infested broccoli plant samples with green peach aphid
This study aimed at identifying how children express the emerging coronavirus in general and according to their age groups (4-13 years) by analyzing 91 of their drawings published online, using the descriptive content analytical approach. The results showed that children's artistic expression of the virus came according to the concepts and ideas they carried about the virus for the age groups of (4-7 years) and (7-9 years), while it came according to visual perception for age groups (9-11 years), and from (11-13) years. Also, most children were aware about the presence of the virus and its widespread around the world, but (99%) of them do not realize the seriousness of the virus. It was confirmed that between (25-34%) of children were su
... Show MoreBackground: Reduction in bond strength when bonding was done immediately after intracoronal bleaching procedure has been recognized. The purpose of this study is to assess the effect of antioxidants (10% sodium ascorbate (SA), 0.1M thiourea and7% sodium bicarbonate (SB)) on reversing bonding strength of composite resin to bleached dentin. Materials and method: Sixty upper 1st premolar teeth, were selected, the crowns of the teeth were embedded in acrylic resin blocks exposing a flat dentin from the buccal surface, then divided into 6 groups (10 samples each). Bleaching for the experimental groups was performed using 35% hydrogen peroxide bleaching gel (pola–office).Group A (Negative
... Show More
his project try to explain the using ability of spatial techniques for land cover change detection on regional level with the time parameter and did select for explain these abilities study case (Hewaizah marsh ) . this area apply to many big changes with the time. These changes made action on characters and behaviors of this area as well as all activities in it . This Project concerting to recognize the Using importance of remote sensing and GIS Methodology in data collecting for the changes of land use and the methodology for the analyses and getting the results for the next using as a base data for development and drawing the plans as well as in regional planning .This project focus on practical
... Show More