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.
Background: The microbial production of substances that have the potency to suppress the growth of other microorganisms is probably one of the prevalent defense strategy developed in nature, microorganisms produce a variable bunch of microbial defense systems, which include antibiotics, metabolic by-products, lytic agents, bacteriocins and others. Objective: The purpose of the present study was to isolate and identify Enterococcus faecium isolates then detecting its ability of carrying the gene responsible for enterocin production in this species. Materials and methods: Out of 50 samples from different sources (food and clinical sources) were collected for the Enterococcus faecium isolation, and the isolated bacteria Enterococ
... Show MoreThe main aim of this study was to molecular identification and determine the antagonistic impact of rhizosphere Trichoderma spp. against some phytopathogenic fungi, including (Magnaporthe grisea) pyricularia oryzae, Rhizoctonia solani and Macrophomina phasolina. Four Trichoderma isolates were isolated from rhizosphere soils of the different host plants in different locations of Egyptian governorates. The morphological characterization of isolated Trichoderma as well as using of (ITS1-5.8S-ITS2) ribosomal gene sequence acquisition and data analyses. By comparing the results of DNA sequences of ITS region, the fungi represented one isolate were positively identified as T. asperellum (1 isolate T1) and one as T. longibrachiatum (1 isolate T2)
... Show MoreThe flavonoglycone hesperidin is recognized as a potent anti-inflammatory, anticancer, and antioxidant agent. However, its poor bioavailability is a crucial bottleneck regarding its therapeutic activity. Gold nanoparticles are widely used in drug delivery because of its unique properties that differ from bulk metal. Hesperidin loaded gold nanoparticles were successfully prepared to enhance its stability and bioactive potential, as well as to minimize the problems associated with its absorption. The free radical scavenging activities of hesperidin, gold nanoparticles, and hesperidin loaded gold nanoparticles were compared with that of Vitamin C and subsequently evaluated in vitro using 2,2-diphenyl-1-picrylhydrazyl assay. The antioxi
... Show MoreThis study was aimed to isolate and identify Saccharomyces boulardii from Mangosteen fruits (Garcinia mangostana L.) by traditional and molecular identification methods To get safe and healthy foods probiotics for use, The isolates and two commercial strains were subjected to cultural, morphological and biochemical tests, The colonies of the isolates were spherical, smooth, mucoidal, dull and white to cream colour on SD agar media .The shape of cells was globose to ovoid and sometimes with budding, in a single form or clustered like a beehive. The isolates and two commercial strains were unable to metabolized galactose and lactose , Results shows that all isolates were unable to utilize potassium nitrate and not grow in the presence of (
... Show MorePregnancy and delivery are physiological conditions that are marked by abrupt alterations to hormones, immunological and molecular characters. The current study aimed to evaluate oxytocin (OT), prolactin (PRL), cortisol and insulin growth factor-2 (IGF-2) levels as physiological biomarkers; programmed cell death protein-1 (PD-1), programmed cell death ligand-1 (PD-L1),interleukin-6 (IL-6) as immunological biomarkers, and single nucleotide polymorphisms (SNPs; rs53576 and rs2254298) of oxytocin receptor gene OXTR as molecular factors in samples of Iraqi women undergoing caesarean section (CS) and normal delivery (ND). Blood samples were collected from 96 pregnant women at term with ages ranging between 16-43 years. Regarding
... Show MoreBackground: Healing of a tooth extraction socket is a complex process involving tissue repair and regeneration. It involves chemotaxis of appropriate cells into the wound, Transformation of undifferentiated mesenchymal cells to osteoprogenitor cells, proliferation and differentiation of committed bone forming cells, extracellular matrix synthesis, mineralization of osteoid, maturation and remodeling of bone. These cellular events are precisely controlled and regulated by specific signaling molecules. Some of these like transforming growth factor beta (TGF-?), vascular endothelial growth factor (VEGF), bone morphogenetic proteins (BMP) and insulin like growth factors (IGF) are well conserved proteins involved in the initial response to injur
... Show MoreThe laboratory experiment was conducted in the laboratories of the Musayyib Bridge Company for Molecular Analyzes in the year 2021-2022 to study the molecular analysis of the inbreed lines and their hybrids F1 to estimate the genetic variation at the level of DNA shown by the selected pure inbreed lines and the resulting hybrids F1 of the flowering gene. Five pure inbreed lines of maize were selected (ZA17WR) Late, ZM74, Late, ZM19, Early ZM49WZ (Zi17WZ, Late, ZM49W3E) and their resulting hybrids, according to the study objective, from fifteen different inbreed lines with flowering time. The five inbreed lines were planted for four seasons (spring and fall 2019) and (spring and fall 2
This study includes synthesis of some nitrogenous heterocyclic compounds linked to amino acid esters or heterocyclic amines that may have a potential activity as antimicrobial and/or cytotoxic. Quinolines are an important group of organic compounds that possess useful biological activity as antibacterial, antifungal and antitumor .8-Hydroxyquinoline (8-HQ) and numerous of its derivatives exhibit potent activities against fungi and bacteria which make them good candidates for the treatment of many parasitic and microbial infection diseases.
These pharmacological properties of quinolones aroused our interest in synthesizing several new compounds featuring heterocyclic rings of the quinoline derivatives linke
... Show MoreKlebsiella pneumoniae causes lethal nosocomial infections, mostly affecting patients with severe burns. More than 80% of its isolates have shown resistance to routinely used antibiotics in parallel with increased infection rates. The study aimed to determine the molecular typing and genetic relatedness of K. pneumoniae. Therefore, 20 multidrug resistant (MDR) K. pneumoniae already isolated from infected burned wounds in two major hospitals of Al-Kut city east Iraq were subjected to genotyping analysis. The random amplified polymorphic DNA (RAPD)-based polymerase chain reaction (PCR) technique was used along with three oligonucleotide primers (P13, OPX-04, and OPY-01). The amplicons’ patterns of the electrophoresis-gel were analyzed by the
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