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.
Bacterial meningitis is a leading cause of illness and death worldwide. It is crucial for clinical and public health care, as well as disease control, to identify the meningitis-causing agent promptly. Between June 2021-February 2022, a total of 100 cerebrospinal fluid (CSF) and blood samples were collected from suspected cases of meningitis admitted to Raparin Paediatric Teaching Hospital, Erbil city-Iraq. Cytochemical, cultural, and biochemical tests were conducted, and confirmed by molecular techniques. Bacterial culture findings were positive in 7% of CSF samples and just one positive among blood samples. The most common pathogens found by cultural characteristics and VITEK 2 Compact System were Staphylococcus sciuri in two
... Show MoreMicrosporum canis is considered one of the filamentous fungi that cause surface fungal contagion in the humans and animals. The present study aimed to diagnose M. canis via the molecular method and differentiating its local Iraqi isolates from global isolates. Microscopic examination showed 55 specimens with M. canis from 130 specimens collected from children aged between 4-10 years suspected of dermatophytes who attended Medical City Laboratories and Baghdad Hospital in Baghdad city from 1/12/2022 to 1/3/2023. The results showed that the frequency of M. canis infections was 55/130 (42.31%). The results demonstrated significant differences in the animals' contact (p <0.0001), lesions (0.03) and habitation area (p =0.002). Whilst
... Show MoreBackground: Acute myeloid leukemia (AML) is a genetically heterogeneous leukemia characterized by abnormal myeloid blast accumulation, disrupting normal hematopoiesis and leading to rapid progression. Objective: To investigate SNPs within the 3’UTR of the CCAAT/enhancer-binding protein alpha (CEBPA) gene and its association with AML in Iraqi patients. Methods: The study was carried out on 120 AML patients classified into newly diagnosed, induction chemotherapy, and consolidation chemotherapy stages (40 each), and 40 individuals as a control group. Genomic DNA was extracted from AML patients and controls, followed by PCR amplification and Sanger sequencing of the 3’UTR region of the CEBPA gene. The AML patients were characterized
... Show MoreBeta thalassemia major (BTM) is a genetic disorder that has been linked to an increased risk of contracting blood-borne viral infections, primarily due to the frequent blood transfusions required to manage the condition. One such virus that can be transmitted through blood is the Human Parvovirus B19 (B19V). The aim of this study was to investigate the frequency and molecular detection of B19V. This study included 60 blood donors as controls and 120 BTM patients. B19V was identified by serology, which measured B19-IgG and B19-IgM antibodies. Nested Polymerase Chain Reaction (nPCR) was employed to target the VP1/VP2 structural proteins. The results showed that B19V seropositivity represents 27.5% (33 out of 120) in BTM patients, and
... Show MoreOpportunistic fungal infections due to the immune- compromised status of renal transplant patients are related to high rates of morbidity and mortality regardless of their minor incidence. Delayed in identification of invasive fungal infections (IFIs), will lead to delayed treatment and results in high mortality in those populations. The study aimed to assess the frequency of invasive fungal infection in kidney transplant recipients by conventional and molecular methods. This study included 100 kidney transplant recipients (KTR) (75 males, and 25 females), collected from the Centre of Kidney Diseases and Transplantation in the Medical City of Baghdad. Blood samples were collected during the period from June 2018 to April 2019. Twent
... Show MorePhenotypic And genotypic characteristics of Salmonella enterica serotype Typhi have been determined for 29 isolates, from Baghdad in 2007. Conventional typing methods were performed by biochemical tests, and antimicrobial susceptibility test. Molecular typing performed by analysis plasmid DNA beside using the Random Amplified Polymorphic DNA (RAPD-PCR). For the latter, two universal primers that have selected for the high discriminatory power were used for RAPD analysis. All isolates were belong one biotype according to the differention by their ability to decarboxylat lysine, 29(100%) were lysine (+). All the isolates were susceptible to the Antibiotics used. However, all the strains free of plasmids. RAPD was capable of grouping the strai
... Show MoreRecalcitrant adventitious root (AR) development is a major hurdle in propagating commercially important woody plants. Although significant progress has been made to identify genes involved in subsequent steps of AR development, the molecular basis of differences in apparent recalcitrance to form AR between easy-to-root and difficult-to-root genotypes remains unknown. To address this, we generated cambium tissue-specific transcriptomic data from stem cuttings of hybrid aspen, T89 (difficult-to-root) and hybrid poplar OP42 (easy-to-root), and used transgenic approaches to verify the role of several transcription factors in the control of adventitious rooting. Increased peroxidase activity was positively correlated with better rooting. We foun
... Show MoreLeishmaniasis is a group of parasitic diseases caused by Leishmania spp., an endemic infectious agent in developing countries, including Iraq. Diagnosis of cutaneous lesion by stained smears, serology or histopathology are inaccurate and unable to detect the species of Leishmania. Here, two molecular typing methods were examined to identify the promastigotes of suspected cutaneous leishmaniasis samples, on a species level. The first was species-specific B6-PCR and the second was ITS1-PCR followed by restriction fragment length polymorphism (RFLP) using restriction enzyme HaeIII. DNA was extracted from in vitro promastigote culture followed by amplification of kDNA by B6 or amplification and digestion of LITSR/L
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