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
Fri Sep 01 2023
Journal Name
Journal Of Molecular Structure
Synthesis, spectral studies, DFT, biological evaluation, molecular docking and dyeing performance of 1-(4-((2-amino-5-methoxy)diazenyl)phenyl) ethanone complexes with some metallic ions
...Show More Authors

Four Co(II), (C1); Ni(II), (C2); Cu(II), (C3) and Zn(II), (C4) chelates have been synthesized with 1-(4-((2-amino- 5‑methoxy)diazenyl)phenyl)ethanone ligand (L). The produced compounds have been identified by using spectral studies, elemental analysis (C.H.N.O), conductivity and magnetic properties. The produced metal chelates were studied using molar ratio as well as sequences contrast types. Rate of concentration (1 ×10􀀀 4 - 3 ×10􀀀 4 Mol/L) sequence Beer’s law. Compound solutions have been noticed height molar absorptivity. The free of ligand and metal chelates had been applied as disperse dyes on cotton fabrics. Furthermore, the antibacterial activity of the produced compounds against various bacteria had been investigated. F

... Show More
View Publication
Scopus (55)
Crossref (52)
Scopus Clarivate Crossref
Publication Date
Fri Jun 17 2022
Journal Name
International Journal Of Health Sciences
Molecular detection of biofilm coding genes in Staphylococcus aureus
...Show More Authors

In accordance with epidemic COVID-19, the elevated infection rates, disinfectant overuse and antibiotic misuse what led to immune suppression in most of the population in addition to genotypic and phenotypic alterations in the microorganisms, so a great need to reevaluate the genetic determinants that responsible for bacterial community (biofilm) has been raised. A total of 250 clinical specimens were obtained from patients in Baghdad hospitals and streaked on Mannitol salt agar medium. The results revealed that 156 isolates appeared as round yellow colonies, indicating that they were mostly identified as Staphylococcus aureus from 250 specimens. The antibiotic resistance pattern of the isolates for methicillin 37.17% (n=58), Amoxic

... Show More
View Publication
Crossref
Publication Date
Wed Jun 15 2022
Journal Name
Journal Of Baghdad College Of Dentistry
Molecular Detection of Porphyromonas gingivalis in COVID-19 Patients
...Show More Authors

Background:SARS-CoV-2 infection has caused a global pandemic that continues to negatively impact human health. A large group of microbial domains including bacteria co-evolved and interacted in complex molecular pathogenesis along with SARS-CoV-2. Evidence suggests that periodontal disease bacteria are involved in COVID-19, and are associated with chronic inflammatory systemic diseases. This study was performed to investigate the association between bacterial loads of Porphyromonas gingivalis and pathogenesis of SARS-CoV-2 infection. Fifty patients with confirmed COVID-19 by reverse transcriptase-polymerase chain reaction, their age ranges between 20-76 years, and 35 healthy volunteers (matched accordingly with age and sex to th

... Show More
View Publication Preview PDF
Scopus (5)
Crossref (3)
Scopus Crossref
Publication Date
Wed Nov 05 2025
Journal Name
Journalnx
Review Article: Impact of Molecular Biology in Life Science
...Show More Authors

To study and understand the mechanism of living systems, and how it works, it is quite important to investigate it at molecular level (like genomic, proteomic) as well as the methodologies, and how to apply and imply it on different branch of sciences and how can use it in developing medical diagnosis, treatments, drugs, and increased it in the future. Additionally it can also be applied in forensic techniques, food production and agriculture, as well as genetic profiling. This can be well understand by interfering and combinations of all branches of life sciences such as chemistry, physics, biotechnology, genetic evolution, and minimize the gap between them, this

... Show More
View Publication Preview PDF
Publication Date
Sun Dec 06 2009
Journal Name
Baghdad Science Journal
Study of Molecular Interactions of Water- Soluble Polymer at Several Temperatures in Solution
...Show More Authors

Molecular interactions between 2-isopropenylnaphthalene-methacrylic acid (IPNMA) block copolymer( as a model for water- soluble polymer) and methanol at several temperatures were studied using fluorescence techniques , Fluorescence spectrum for (IPNMA) exhibits two emission bands at around 342 nm and 387 nm corresponding to the monomer and the excimer bands , respectively .The fluorescence spectra of dilute solution of (IPNMA) in methanol were recorded in temperature range of 8- 45?C . Plot of the excimer to monomer intensity ratio Ie/Im versus temperature was obtained, which shows double lines with positive slopes crossing at 25?C , the increasing of slope value above this temperature is s

... Show More
View Publication Preview PDF
Crossref
Publication Date
Mon Jan 01 2018
Journal Name
Pakistan Entomologist
Taxonomic and molecular study of the widow spider genus Latrodectus Walckenaer, 1805 (Araneae: Theridiidae) in Iraq
...Show More Authors

The genus Latrodectus Walckenaer, 1805 (Araneae: Theridiidae) is a worldwide distribute genus (Graudins et al., 2001), it includes a group of species commonly referred to as widow spiders. It's considered a taxonomically complex genus as the status of several forms had not been properly evaluated and specific boundaries are not well defined or understood (Levi, 1959; 1967; Garb et al., 2001), therefore, in multiple cases, populations has been uncritically referred to as different taxa. Discriminating between Latrodectus species using morphology has always been problematic (Levi, 1983), it is difficult taxonomically and readily separated from members of other Theridiid genera (Mirshamsi, 2005). The Genus Asagena Sundevall, 1833 was revalidat

... Show More
Publication Date
Fri Jan 01 2021
Journal Name
Materials Today: Proceedings
In silico analysis of quercetin as potential anti-cancer agents
...Show More Authors

View Publication
Scopus (9)
Crossref (6)
Scopus Clarivate Crossref
Publication Date
Sat Jan 21 2023
Journal Name
Eastern Journal Of Agricultural And Biological Sciences
Isolation and molecular identification of Pathogenic cryptococcus gattii from natural habitat
...Show More Authors

This study is designed to isolate and molecular identification of C. gattii, C. gattii is pathogenic yeast and effect immunocomposed and immunocompetent, Methods: collect 50 samples from eucalyptus leaves. The collection time was extended from November 2021 to February 2022 and then culture at SDA, Cryptococcus Differential Agar esculin agar and Eucalyptus leaves agar, Brain heart infusion agar with methyldopa and Brain heart infusion agar with methyldopa media, biochemical test including urease test, and then confirm identification by molecular identification by PCR technique sequencing and genetic analysis. The results showed that 4 swaps taken from eucalyptus leaves included cryptococcus neoformans. This study indicated that the virulenc

... Show More
View Publication Preview PDF
Publication Date
Fri Sep 23 2016
Journal Name
Spie Proceedings
Quantifying charge trapping and molecular doping in organic p-i-n diodes
...Show More Authors

View Publication
Scopus Clarivate Crossref
Publication Date
Thu Feb 01 2024
Journal Name
Baghdad Science Journal
Traditional and molecular methods for diagnosing bacterial meningitis in Erbil city, Iraq
...Show More Authors

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 More
View Publication Preview PDF
Scopus Crossref