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In-silico design, molecular docking, molecular dynamic simulations, Molecular mechanics with generalised Born and surface area solvation study, and pharmacokinetic prediction of novel diclofenac as anti-inflammatory compounds
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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.

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Publication Date
Fri Dec 01 2023
Journal Name
Baghdad Science Journal
Antioxidant Activity of Endophytic Bacteria isolated from (Pyrrosia piloselloides) (L) M.G. Price
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Endophytic bacteria produced analogous secondary metabolites of their hosts. Similarly, the ability to generate antioxidants is not an exception. Dragon scales (Pyrrosia piloselloides), an epiphytic plant of the Polypodiaceae family, are frequently overlooked. This research aims to isolate antioxidant-producing bacteria from dragon-scale fern leaves. The antioxidant activities were tested after the extraction procedure using ethanolic extract. Bacteria were characterized and selected as candidates for antioxidant production by screening for the production of total phenolic compounds. Antioxidant levels were determined utilizing the ABTS, FRAP, and DPPH techniques. The preliminary findings of the entire phenolic compound test rev

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Publication Date
Tue May 01 2018
Journal Name
Journal Of Physics: Conference Series
Producing High Purity of Metal Oxide Nano Structural Using Simple Chemical Method
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Publication Date
Sun Dec 25 2022
Journal Name
International Journal Of Drug Delivery Technology
Synthesis of Few New Carrier Polymers Derived from 2-hydrazinylbenzo[d]thiazole
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2-hydrazinylbenzo[d]thiazole compound [1] is produced from reaction of 2-mercapto-benzothiazole with hydrazine hydride in ethanol. Compound [1] reacted with maleic anhydride in DMF to produce (Z)-4-(2-(benzo[d] thiazol-2yl) hydrazinyl)-4-oxobut-2-enoic acid [compound (2)]. While the treatment of compound [2] with the ammonium persulfate (NH4)2S2O8 (as the initiator) in order to produce compound [3], then compound [3] reacted with thionyl chloride in benzene to produce compound [4], finally compound [4] reaction with various drugs: cephalexin, amoxicillin, sulfamethizole, elecoxib obtained polymers [5–8]. The structure of synthesized compounds identified by spectral data: fourier transform infrared (FTIR) and proton nuclear magneti

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Publication Date
Sun Dec 01 2019
Journal Name
Baghdad Science Journal
Synthesis of Functionalized Silica from Rice Husks Containing C-I End Group
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In this paper, we have extracted Silica from rice husk ash (RHA) by sodium hydroxide to produce sodium silicate. 3-(chloropropyl)triethoxysilane (CPTES) functionalized with sodium silicate via a sol-gel method in one pot synthesis to prepare RHACCl. Chloro group in compound RHACCl replacement in iodo group to prepere RHACI. The FT-IR clearly showed absorption band of C-I at 580 cm-1. Functionalized silica RHACI has high surface area (410 m2/g) and average pore diameter (3.8 nm) within mesoporous range. X-ray diffraction pattern showed that functionalized silica RHACI has amorphous phase .Thermogravemitric analysis (TGA) showed two decomposition stages and SEM morphology of RHACI showed that the particles have irregu

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Publication Date
Fri Jan 01 2016
Journal Name
Aip Conference Proceedings
Application of simulated annealing to solve multi-objectives for aggregate production planning
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Aggregate production planning (APP) is one of the most significant and complicated problems in production planning and aim to set overall production levels for each product category to meet fluctuating or uncertain demand in future. and to set decision concerning hiring, firing, overtime, subcontract, carrying inventory level. In this paper, we present a simulated annealing (SA) for multi-objective linear programming to solve APP. SA is considered to be a good tool for imprecise optimization problems. The proposed model minimizes total production and workforce costs. In this study, the proposed SA is compared with particle swarm optimization (PSO). The results show that the proposed SA is effective in reducing total production costs and req

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Publication Date
Mon Nov 20 2028
Journal Name
Iraqi Journal Of Market Research And Consumer Protection
DETERMINATION OF OPTIMAL CONDITIONS FOR CAROTENOIDS PRODUCTION BY CHEMICAL MUTANAT LOCAL ISOLATE RHODOTORUL MUCILAGENOSA M.: DETERMINATION OF OPTIMAL CONDITIONS FOR CAROTENOIDS PRODUCTION BY CHEMICAL MUTANAT LOCAL ISOLATE RHODOTORUL MUCILAGENOSA M.
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The aim of this study was to increasing natural carotenoides production by a locally isolate Rodotorula mucilagenosa M. by determination of the optimal conditions for growth and production of this agents, for encouragest to use it in food application permute artificial pigments which harmfull for consumer health and envieronmental. The optimal condition of carotenoides production from Rhodotorula mucilaginosa M were studied. The results shows the best carbon and nitrogen source were glucose and yeast extract. The carotenoids a mount production was 47430 microgram ̸ litter and 47460 microgram ̸ litter, respectively, and the optimum temperature was 30°C, PH 6, that the carotenoides a mount was 47470 microgram ̸ litter and 47670 microgr

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Publication Date
Sat Dec 31 2022
Journal Name
Iraqi Journal Of Market Research And Consumer Protection
EFFECT OF ADDITION RAW BACTERIOCIN PRODUCED BY Lactobacillus delbrueckii Sub-Sp. bulgaricus ON SOFT CHEESE: EFFECT OF ADDITION RAW BACTERIOCIN PRODUCED BY Lactobacillus delbrueckii Sub-Sp. bulgaricus ON SOFT CHEESE
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ABSTRACT

         The effect of adding raw bacteriocin produced by Lactobacillus bulgaricus to cheese curd at an amount of (5 and 10 and 15) mL/kg cheese as a biological preservative to prolong the shelf life of soft cheese, in addition to the control treatment, knowing that each 1 mL of bacteriocin filter contains 15 units/ mL of bacteriocin. The results of the physicochemical, microbial and sensory tests for cheese stored at refrigerator temperature for a period (zero) to (21) d of adding bacteriocin showed the superiority of the treatment of cheese added to 15 mL/kg cheese of bacteriocin over the rest of the other treatments during the storage period, wh

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Publication Date
Wed Nov 01 2017
Journal Name
Journal Of Engineering
Hydrodesulfurization of Iraqi Atmospheric Gasoil by Ti-Ni-Mo/γ-Al2O3 Prepared Catalyst
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This study investigates the improvement of Iraqi atmospheric gas oil characteristics which contains 1.402 wt. % sulfur content and 16.88 wt. % aromatic content supplied from Al-Dura Refinery by using hydrodesulfurization (HDS) process using Ti-Ni-Mo/γ-Al2O3 prepared catalyst in order to achieve low sulfur and aromatic saturation gas oil. Hydrodearomatization (HDA) occurs simultaneously with hydrodesulfurization (HDS) process. The effect of titanium on the conventional catalyst Ni-Mo/γ-Al2O3 was investigated by physical adsorption and catalytic activity test.Ti-Ni-Mo/γ-Al2O3 catalyst was prepared under vacuum impregnation condition to ensure efficient pr

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Publication Date
Thu Jun 30 2011
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
CRACKING ACTIVITY OF PREPARED Y-ZEOLITE CATALYST USING CUMENE ON FLUIDIZED BED REACTOR
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The catalytic activity of faujasite type NaY catalysts prepared from local clay (kaolin) with different Si/Al ratio was studied using cumene cracking as a model for catalytic cracking process in the temperature range of 450-525° C, weight hourly space velocity (WHSV) of 5-20 h1, particle size ≤75μm and atmospheric pressure. The catalytic activity was investigated using experimental laboratory plant scale of fluidized bed reactor.
It was found that the cumene conversion increases with increasing temperature and decreasing WHSV. At 525° C and WHSV 5 h-1, the conversion was 42.36 and 35.43 mol% for catalyst with 3.54 Si/Al ratio and Catalyst with 5.75 Si/Al ratio, respectively, while at 450° C and at the same WHSV, the conversion w

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Publication Date
Fri Nov 15 2024
Journal Name
Iraqi Journal Of Science
Stellar Thermonuclear Reaction Rates of Proton Radiative Capture by Closed Light Shell Isotopes
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Light isotopes, especially closed shell nuclei, have significance in thermonuclear reactions of the Carbon-Nitrogen-Oxygen (CNO) cycle in stars. In this research, 12C(p, γ) 13N and 14N(p, γ) 15O reactions have been calculated by means of Matlab codes to find the reaction rate across a temperature range of 0.006 to 10 GK using non-resonant parts, as well as the astrophysical S- factor S(E) at low energies. It was concluded that the high binding energy of 12C and 14N nuclei make the reaction less probable thus enabling other competitive processes to develop, which enhances the probability of other competitive proton reactions in the CNO cycle.

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