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.
Future wireless communication systems must be able to accommodate a large number of users and simultaneously to provide the high data rates at the required quality of service. In this paper a method is proposed to perform the N-Discrete Hartley Transform (N-DHT) mapper, which are equivalent to 4-Quadrature Amplitude Modulation (QAM), 16-QAM, 64-QAM, 256-QAM, … etc. in spectral efficiency. The N-DHT mapper is chosen in the Multi Carrier Code Division Multiple Access (MC-CDMA) structure to serve as a data mapper instead of the conventional data mapping techniques like QPSK and QAM schemes. The proposed system is simulated using MATLAB and compared with conventional MC-CDMA for Additive White Gaussian Noise, flat, and multi-path selective fa
... Show MoreBacteria could produce bacterial nanocellulose through a procedure steps: polymerization and crystallization, that occur in the cytoplasm of the bacteria, the residues of glucose polymerize to (β-1,4) lineal glucan chains that produced from bacterial cell extracellularly, these lineal glucan are converted to microfbrils, after that these microfbrils collected together to shape very pure three dimensional pored net. It could be obtained a pure cellulose that created by some M.O, from the one of the active producer organism like Acetic acid bacteria (AAB), that it is a gram -ve, motile and live in aerobic condition. The bacterial nanocellulose (BNC) have great consideration in many fields because of its flexible properties, features
... Show MoreThe brief description to the theory of propagation of electromagnetic waves in plasma was done. The cutoff and resonance regions have been showed. The principles of plasma heating at electron cyclotron resonance (ECRH) method have been mentioned. The numerical simulation to three different station: Tosca station in United Kingdom, ISX-B station in USA and T-10 station in Russia had been done. The optical depth and the friction of energy absorbed A have been calculated. The simulation results indicate that both and A are increase with size of the tokamak and it is possible to obtain full absorption in large tokamak.
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Posible interference of vamin with the activity of several antibiotics against E. coli was evaluated in vitro. In MBS- glucose medium, significant growth delay was induced by 8 ug/ml of terramycin (oxytetracycline- polymyxin B) and bactrim (trimethoprim-sulphamethoxazole), and by 16 ug/ml of refocin, lincomycin, and chloramphenicol. Rapid growth inhibition was induced by 32 ug/ml of all an- tibiotic tested separately. Significant inactivation of up to 64 ug/ml of licomycin and bactrim was in- duced by the addition of vamin at a concentration of 1:20 v/v of the medium. This effect was found to be due to the presence of specific amino acids in vamin. Among them is valine, leucine, isoleucine tyrosine, tryptophan, phenylalanine, cysteine, meth
... Show MoreABSTRACT Fifty extremely halophilic bacteria were isolated from local high salient soils named Al-Massab Al-Aam in south of iraq and were identified by using numerical taxonomy. Fourty strains were belong to the genus Halobacterium which included Hb. halobium (10%). Hb. salinarium (12.5%), Hb.cutirubrum (17.5%), Hb-saccharovorum (12.5%), Hb. valismortis (10%) and Hb. volcanii (37.5%). Growth curves were determined. Generation time (hr) in complex media and logarithmic phase were measured and found to be 10.37±0.59 for Hb. salinarium. 6.49 ± 0.24 for Hb.cutirubrum. 6.70±0.48 for Hb-valismonis, and 11.24 ± 0.96 for Hb. volcanii
ABSTRACT Possible interference of vamin nutritional solution with the activity of several B-lactam antibiotics against E.coli was evaluated in vitro.In Minimal basal salts-glucose medium rapid growth inhibition of sensitive E. coli was induced by 4 µg/ml of ampicillin / cloxaillin, 8 µg/ml of ampicillin, 6 µg/ml of carbencillin, hostacillin, and cephalotin, and by 32 µg/ml of penicillin G and cloxacillin. Significant inactivation of up to 32 µg/ml of carbencillin, cephalotin, penicillin G, and hostacillin was induced by addition of 1:20 v/v vamin. This inactivation was due to the presence of specific amino acids in the mixture. Deletions of amino acids revealed that valine, leucine, isoleucine, tyrosine, tryptophan, phenylalanine, cys
... Show MoreThe aim of this paper is to design suitable neural network (ANN) as an alternative accurate tool to evaluate concentration of Copper in contaminated soils. First, sixteen (4x4) soil samples were harvested from a phytoremediated contaminated site located in Baghdad city in Iraq. Second, a series of measurements were performed on the soil samples. Third, design an ANN and its performance was evaluated using a test data set and then applied to estimate the concentration of Copper. The performance of the ANN technique was compared with the traditional laboratory inspecting using the training and test data sets. The results of this study show that the ANN technique trained on experimental measurements can be successfully applied to the rapid est
... Show MoreRecovery of time-dependent thermal conductivity has been numerically investigated. The problem of identification in one-dimensional heat equation from Cauchy boundary data and mass/energy specification has been considered. The inverse problem recasted as a nonlinear optimization problem. The regularized least-squares functional is minimised through lsqnonlin routine from MATLAB to retrieve the unknown coefficient. We investigate the stability and accuracy for numerical solution for two examples with various noise level and regularization parameter.