Preferred Language
Articles
/
_BfcjZIBVTCNdQwC_LZh
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
...Show More Authors

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.

Scopus Crossref
View Publication
Publication Date
Wed Mar 15 2023
Journal Name
Bionatura
Cytotoxic potential activity of quercetin derivatives on MCF-7 breast cancer cell line
...Show More Authors

Many previous investigations have found quercetin to be a powerful antioxidant and antitumor flavonoid, but its poor bioavailability has limited its use. This current study investigated the effects of two newly synthesized Quercetin Schiff bases containing 2-amino thiadiazole-5-thiol (Q1), and its benzyl derivatives (Q2) on MCF-7 human breast cancer cells. Cell viability and apoptosis were assessed to determine the toxic effects of Q1 and Q2. Cytotoxicity valuation showed that both compounds inhibited MCF-7 cell growth, and lactate dehydrogenase (LDH) activity increased in a dose-dependent aspect compared to the control group. Comet assay results observed that Q1 and Q2 induce more serious DNA damage than the control (untreated cell

... Show More
View Publication
Scopus (7)
Crossref (1)
Scopus Crossref
Publication Date
Tue Sep 04 2018
Journal Name
Al-khwarizmi Engineering Journal
Studying the Mechanical Properties of Denture Base Materials Fabricated from Polymer Composite Materials
...Show More Authors

In this research, the effect of adding two different types of reinforcing particles was investigated, which included: nano-zirconia (nano-ZrO2) particles and micro-lignin particles that were added with different volume fractions of 0.5%, 1%, 1.5% and 2% on the mechanical properties of polymer composite materials. They were prepared in this research, as a complete prosthesis and partial denture base materials was prepared, by using cold cure poly methyl methacrylate (PMMA) resin matrix. The composite specimens in this research consist of two groups according to the types of reinforced particles, were prepared by using casting methods, type (Hand Lay-Up) method. The first group consists of PMMA resin reinforced by (nano-ZrO

... Show More
View Publication Preview PDF
Crossref (14)
Crossref
Publication Date
Sun Apr 22 2018
Journal Name
Acs Biomaterials Science & Engineering
Engineered coatings for titanium implants to present ultra-low doses of BMP-7
...Show More Authors

The ongoing research to improve the clinical outcome of titanium implants has resulted in the implementation of multiple approaches to deliver osteogenic growth factors accelerating and sustaining osseointegration. Here we show the presentation of human bone morphogenetic protein 7 (BMP-7) adsorbed to titanium discs coated with poly(ethyl acrylate) (PEA). We have previously shown that PEA promotes fibronectin organization into nanonetworks exposing integrin- and growth-factor-binding domains, allowing a synergistic interaction at the integrin/growth factor receptor level. Here, titanium discs were coated with PEA and fibronectin and then decorated with ng/mL doses of BMP-7. Human mesenchymal stem cells were used to investigate cellular resp

... Show More
View Publication Preview PDF
Scopus (47)
Crossref (11)
Scopus Clarivate Crossref
Publication Date
Sat Aug 31 2024
Journal Name
International Review On Modelling And Simulations (iremos)
Thermal Buckling Analysis of Composite Laminated Shells Using Higher Order Shear Deformation Theory
...Show More Authors

View Publication
Crossref
Publication Date
Sat Aug 31 2019
Journal Name
Iraqi Journal Of Physics
The Q-switched Nd:YAG laser shock processing effects on mechanical properties of C86400 Cu-Zn alloy: Q-switched Nd:YAG laser shock processing effects on mechanical properties of C86400 Cu-Zn alloy
...Show More Authors

The aim of this paper is to investigate the effects of Nd:YAG laser shock processing (LSP) on micro-hardness and surface roughness of 86400Cu-Zn alloy. X-ray fluorescence technique was used to analyze the chemical composition of this alloy. LSP treatment was performed with a Q-switched Nd: YAG laser with a wavelength of 1064 nm. The results show that laser shock processing can significantly increase. The micro-hardness and surface roughness of the LSP-treated sample. Vickers diamond indenter was used to measure the micro-hardness of all samples with different laser pulse energy and the different number of laser pulses. It is found that the metal hardness can be significantly increased to more than 80% by increasing the laser energy and t

... Show More
View Publication Preview PDF
Crossref (1)
Crossref
Publication Date
Mon Feb 04 2019
Journal Name
Journal Of The College Of Education For Women
Some Methodological Notes on Ibn Al-Jezri Book: Ghayat Al-Nihaya (The Aim of the End): Some Methodological Notes on Ibn Al-Jezri Book: Ghayat Al-Nihaya (The Aim of the End)
...Show More Authors

Abstract
Dame Ngaio Edith Marsh (1899-1982), a writer of detective fiction, was born
at Christchurch, New Zealand. Her hero, Chief Detective Inspector Roderick Alleyn,
appears in her first novel, A Man Lay Dead (1934), and in subsequent novels
including Death and the Dancing Footman (1942). She wrote twenty detective novels.
The Dancing Footman, Thomas, listening to a playful song from the smokingroom's
radio where William lay dead after being killed by his brother, Nicholas,
provides the most suspected guest at Highfold with badly needed alibi. The murderer,
Nicholas, plans an almost perfect crime, but the dance of this footman spoils his
scheme. When Alleyn and his group of policemen stage a show in which the

... Show More
View Publication Preview PDF
Publication Date
Tue Dec 31 2019
Journal Name
Iraqi Journal Of Market Research And Consumer Protection
Extending the storage life of some fruits by using Pullulan produced from locally isolate Aureobasidium pullulans: Extending the storage life of some fruits by using Pullulan produced from locally isolate Aureobasidium pullulans
...Show More Authors

Six isolates of A. pullulans were collected from many sources including Hibiscus sabdariffa (Roselle), old Roofs of houses and bathroom surface that referred as Ap ros1, Ap or2, 3, 4 and Ap bs5, 6 respectively, all these isolates were identified based on morphological characteristics and nutritional physiology profiles, all were able to utilize various carbon and nitrogen sources such as glucose, xylose, sucrose, maltose, ammonium sulfate, ammonium nitrate and ammonium chloride, also they showed positive test for starch and amylase, while α-cellulose, ethanol, and methanol were could not be ass

... Show More
View Publication Preview PDF
Publication Date
Fri Mar 31 2017
Journal Name
Al-khwarizmi Engineering Journal
Preparation of Light Fuel Fractions from Heavy Vacuum Gas Oil by Thermal Cracking Reaction
...Show More Authors

This work deals with thermal cracking of heavy vacuum gas oil which produced from the top of vacuum distillation unit at Al- DURA refinery, by continuous process. An experimental laboratory plant scale was constructed in laboratories of chemical engineering department, Al-Nahrain University and Baghdad University. The thermal cracking process was carried out at temperature ranges between 460-560oC and atmospheric pressure with liquid hourly space velocity (LHSV) equal to 15hr-1.The liquid product from thermal cracking unit was distilled by atmospheric distillation device according to ASTM D-86 in order to achieve two fractions, below 220oC as a gasoline fraction and above 220oC as light cycle o

... Show More
View Publication Preview PDF
Crossref
Publication Date
Thu Dec 03 2020
Journal Name
Almaarif University College
The effect of food additives (Monosodium Glutamate-MSG) on human health-A Critical Review
...Show More Authors

According to the famous saying of the medieval physician Paracelsus, "There is no substance without poison. Only the dose determines the extent of the toxic effect." Here, the effect of monosodium glutamate (MSG) on human health and the risks to the health of its frequent use in the short term was addressed and the long term was evaluated according to the studies of several researchers specializing in this regard. Monosodium glutamate (MSG) is known as one of the most popular food additives that classified as a flavor enhancer. Parts of the evidence were reviewed from the literature explaining its effect on immune system cells in addition to metabolic disorders by exposing individuals to obesity and what is known as metabolic syndrome, as w

... Show More
View Publication Preview PDF
Publication Date
Wed Dec 13 2017
Journal Name
Al-khwarizmi Engineering Journal
Performance Comparison of Different Advanced Control Schemes for Glucose Level Control under Disturbing Meal
...Show More Authors

Abstract

In this work, diabetic glucose concentration level control under disturbing meal has been controlled using two set of advanced controllers. The first set is sliding mode controllers (classical and integral) and the second set is represented by optimal LQR controllers (classical and Min-, ax). Due to their characteristic features of disturbance rejection, both integral sliding mode controller and LQR Minmax controller are dedicated here for comparison. The Bergman minimal mathematical model was used to represent the dynamic behavior of a diabetic patient’s blood glucose concentration to the insulin injection. Simulations based on Matlab/Simulink, were performed to verify the performance of each controll

... Show More
View Publication Preview PDF
Crossref