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.
Earth’s climate changes rapidly due to the increases in human demands and rapid economic growth. These changes will affect the entire biosphere, mostly in negative ways. Predicting future changes will put us in a better position to minimize their catastrophic effects and to understand how humans can cope with the new changes beforehand. In this research, previous global climate data set observations from 1961-1990 have been used to predict the future climate change scenario for 2010-2039. The data were processed with Idrisi Andes software and the final Köppen-Geiger map was created with ArcGIS software. Based on Köppen climate classification, it was found that areas of Equator, Arid Steppes, and Snow will decrease by 3.9 %, 2.96%, an
... Show MoreIn this work, some mechanical properties of the polymer coating were improved by preparing a hybrid system containing Graphene (GR) of different weight percentages (0.25, 0.5, 1, and 2wt%) with 5wt% carbon fibres (CF) and added to a polymer coating by using casting method. The properties were improved as GR was added with further improvement on adding 5wt% of CF. The impact strength of acrylic polymer with GR increases with increasing weight ratio of GR; maximum value was obtained when the polymer coating was incorporated with 1wt% GR and 5wt% CF. The impact strength of acrylic polymer with GR and GR/CF composites incorporated with GR at 1wt% and CF at 5wt%. Hardness increase with increasing weight ratio of Gr and a significant imp
... Show MoreCopper oxide (CuO) nanoparticles were synthesized through the thermal decomposition of a copper(II) Schiff-base complex. The complex was formed by reacting cupric acetate with a Schiff base in a 2:1 metal-to-ligand ratio. The Schiff base itself was synthesized via the condensation of benzidine and 2-hydroxybenzaldehyde in the presence of glacial acetic acid. This newly synthesized symmetric Schiff base served as the ligand for the Cu(II) metal ion complex. The ligand and its complex were characterized using several spectroscopic methods, including FTIR, UV-vis, 1H-NMR, 13C-NMR, CHNS, and AAS, along with TGA, molar conductivity and magnetic susceptibility measurements. The CuO nanoparticles were produced by thermally decomposing the
... Show MoreTraffic management at road intersections is a complex requirement that has been an important topic of research and discussion. Solutions have been primarily focused on using vehicular ad hoc networks (VANETs). Key issues in VANETs are high mobility, restriction of road setup, frequent topology variations, failed network links, and timely communication of data, which make the routing of packets to a particular destination problematic. To address these issues, a new dependable routing algorithm is proposed, which utilizes a wireless communication system between vehicles in urban vehicular networks. This routing is position-based, known as the maximum distance on-demand routing algorithm (MDORA). It aims to find an optimal route on a hop-by-ho
... Show MoreThe dynamic behavior of laced reinforced concrete (LRC) T‐beams could give high‐energy absorption capabilities without significantly affecting the cost, which was offered through a combination of high strength and ductile response. In this paper, LRC T‐beams, composed of inclined continuous reinforcement on each side of the beam, were investigated to maintain high deformations as predicted in blast resistance. The beams were tested under four‐point loading to create pure bending zones and obtain the ultimate flexural capacities. Transverse reinforcement using lacing reinforcement and conventional vertical stirrups were compared in terms of deformation, strain, and toughness changes of the tes
This paper analysed the effect of electronic internal auditing (EIA) based on the Control Objectives for Information and Related Technologies (COBIT) framework. Organisations must implement an up-to-date accounting information system (AIS) capable of meeting their auditing requirements. Electronic audit risk (compliance assessment, control assurance, and risk assessment) is a development by Weidenmier and Ramamoorti (2006) to improve AIS. In order to fulfil the study’s objectives, a questionnaire was prepared and distributed to a sample comprising 120 employees. The employees were financial managers, internal auditors, and workers involved in the company’s information security departments in the General Company for Electricity D
... Show More