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.
Acetophenone sulfamethoxazole and 3-Nitrobenzophenone sulfamethoxazole were prepared from the reaction of sulfamethoxazole with two ketones. The prepared ligands were identified by (C.H.N) analysis and UV-VIS, FT-IR spectroscopic techniques. Metal complexes of the two ligands were prepared in an aqueous alcohol with Zn (II), Mn (II) and Cu (II) ions with a molar ratio1:1. The proposed general formula for the resulting complexes was [ML.CL2.H2O]H2O .The complexes were characterized by (C.H.N) technique , spectroscopic methods ,conductivity, atomic absorption ,magnetic susceptibility measurements and melting point. According to the results obtained, the suggested geometry is to be octahedral for all the complexes.
With the study of synthesizing new organic compounds and exploring biological potency. Aryldiazenyl derivatives (2-5) were carried out by coupling of diazonium salt of 4-aminoacetophenone (1) and miscellaneous active methylene compounds such as: acetylacetone, ethyl cyanoacetate, dimedone or methyl acetoacetate. Moreover substituted 1,2,3-triazole (7-9) were synthesized by the cyclization of 1-(4-azidophenyl) ethanone (6); (which was obtained by coupling of diazonium salt (1) with sodium azid); with acetylacetone, methyl acetoacetate or methyl cyanoacetate, respectively. The structures of the prepared compounds were promoted by IR, H1NMR and UV/Visible spectra. Further, they were examined in vetro for antibacterial activity against five str
... Show MoreWeibull 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 MoreCinema artist work has not been achieved without location indications ; places are of cultured indications and its effect on behaviors and trends. Location is an important element as to convey meanings via its interaction with the personality about which it has been written may studies. Despite location occupies huge spaces within social and philosophical Drama branches , but it has a strong connection with the art world since it reflects reality of global theories in different fields. Audio and visual speech in Cinema have connected with the environmental effectiveness resulted from location which the sensual understanding interacts with in a way that suits Movie. Location consists of mixing elements of Movie and it in return interacts
... Show MoreA theoretical and protection study was conducted of the corrosion behavior of carbon steel surface with different concentrations of the derivative (Quinolin-2-one), namely 7-Ethyl-4-methyl-1-[(4-nitro-benzylidene)-amino]-1H-quinolin-2-one (EMNQ2O). Theoretically, Density Functional Theory (DFT) of B3LYP/ 6-311++G/ 2d, 2p level was carried out to calculate the geometrical structure, physical properties and chemical inhibition chemical parameters, with the local reactivity in order to predict both the reactive centers and to know the possible sites of nucleophilic and electrophilic attacks, in vacuum and two solvents (DMSO and H2O), all at the equilibrium geometry. Experimentally, the inhibition efficiencies (%IE) in (3.5% NaCl)
... Show MoreA linear engine generator with a compact double-acting free piston mechanism allows for full integration of the combustion engine and generator, which provides an alternative chemical-to-electrical energy converter with a higher volumetric power density for the electrification of automobiles, trains, and ships. This paper aims to analyse the performance of the integrated engine with alternative permanent magnet linear tubular electrical machine topologies using a coupled dynamic model in Siemens Simcenter software. Two types of alternative generator configurations are compared, namely long translator-short stator and short translator-long stator linear machines. The dynamic models of the linear engine and linear generator, validated
... 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 MoreBackground: Synthetic hydroxyapatite,(Ca10(PO4)6(OH2) can directly bond to bones without infection and fibrous encapsulation, thus is regarded as bioactive and biocompatible. The aim of the study was the estimation of microarchitecture bone parameters include bone mass (gm/cm2) cortical bone width (mm), thread width (mm), marrow space star volume analysis (V*m) and osteoblast, osteocyte cell number. Materials and methods: Ninety-six (96) commercially pure titanium CpTi) used in this study, (48) implants were coated with HA by dipping coating and (48) implants were used as control. They were inserted in (32) Newzland white rabbits and followed for 2 & 6 weeks. Mechanical torque removal test and histomorphometric analysis of bone microarchit
... Show MoreBackground: Chronic obstructive pulmonary disease (COPD) is a progressive airflow limitation that is preventable but not curable. It is associated with persistent symptoms that cause a considerable burden on individual productivity at work, and daily activities, and reduced quality of life, also burdening the healthcare system and society. Objectives: The study aims to measure the burden of COPD on patients in terms of daily activities and work productivity. It also seeks to investigate some inflammatory biomarkers' levels and their correlation with selected outcomes. Patients and Methods: A cross-sectional study on 120 stable COPD patients who were diagnosed and treated according to the GOLD guidelines at Kirkuk General Hospital's
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