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Bradford Scholars is the University of Bradford online research archive. Access is free to anyone interested in research being conducted at Bradford. In the repository you will find a range of materials from journal articles and conference papers to research reports and theses.
Contact the repository team via openaccess@bradford.ac.uk with any queries about Open Access or how to deposit your research papers.
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Publication Multi-cavity molecular descriptor interconnections: Enhanced protocol for prediction of serum albumin drug binding(2023-12-01)The role of human serum albumin (HSA) in the transport of molecules predicates its involvement in the determination of drug distribution and metabolism. Optimization of ADME properties are analogous to HSA binding thus this is imperative to the drug discovery process. Currently, various in silico predictive tools exist to complement the drug discovery process, however, the prediction of possible ligand-binding sites on HSA has posed several challenges. Herein, we present a strong and deeper-than-surface case for the prediction of HSA-ligand binding sites using multi-cavity molecular descriptors by exploiting all experimentally available and crystallized HSA-bound drugs. Unlike previously proposed models found in literature, we established an in-depth correlation between the physicochemical properties of available crystallized HSA-bound drugs and different HSA binding site characteristics to precisely predict the binding sites of investigational molecules. Molecular descriptors such as the number of hydrogen bond donors (nHD), number of heteroatoms (nHet), topological polar surface area (TPSA), molecular weight (MW), and distribution coefficient (LogD) were correlated against HSA binding site characteristics, including hydrophobicity, hydrophilicity, enclosure, exposure, contact, site volume, and donor/acceptor ratio. Molecular descriptors nHD, TPSA, LogD, nHet, and MW were found to possess the most inherent capacities providing baseline information for the prediction of serum albumin binding site. We believe that these associations may form the bedrock for establishing a solid correlation between the physicochemical properties and Albumin binding site architecture. Information presented in this report would serve as critical in provisions of rational drug designing as well as drug delivery, bioavailability, and pharmacokinetics.Publication Synthesis, characterization and antimicrobial analysis of metal-doped (Zn2+ and Ag+) brushite powder for bone regeneration(2024-05-21)Brushite, or Dicalcium phosphate dihydrate (CaHPO4⋅2H2O), is a well-known calcium phosphate (CaP) found in mineralized tissues and is utilized in medical treatment, particularly in bone powder for bone repair. Brushites with Zn2+ and Ag + ions concentration were synthesized in an aqueous solution using the conventional precipitation procedure. The synthesized brushites were characterized using techniques such as Fourier Transform Infrared Spectroscopy (FTIR), Powder X-ray diffraction (PXRD), Scanning Electron Microscopy (SEM), and bioassays were carried out to evaluate their antibacterial and antifungal activities. The alterations in PXRD and FTIR peak locations demonstrated that zinc and silver ions were effectively inserted into the brushite crystals. Initial tests revealed that the powders were innocuous, which make them potentially beneficial for mineralized tissue engineering. These brushites exhibited remarkable antimicrobial activities. Zn-doped brushite completely controlled the growth of fungi namely Macrophomina phaseolina and Sclerotium rolfsii at a concentration of 0.0039 mg mL-1 while Ag-doped brushite completely arrested the growth of these fungi at 0.0312 and 0.0039 mg mL-1, respectively. Likewise, both the brushite exhibited remarkable antibacterial activity against Bacillus thuringiensis and moderate activity against Escherichia coli. Brushite compounds coupled with active metal ions, notably Ag+ and Zn2+, demonstrated promise as a distinct class of reactive materials for bone-related applications.Publication Unveiling the therapeutic potential: Evaluation of anti-inflammatory and antineoplastic activity of Magnolia champaca Linn’s stem bark isolate through molecular docking insights(2023-12-02)Magnolia champaca Linn. has traditionally been used for medicinal activity in Asia for treating various chronic diseases as well as a source of food, medicines, and other commodities. Due to the long-used history of this plant, the present study was designed to explore the in vitro, in vivo and in silico anti-inflammatory and antineoplastic properties of the methanolic extract and fractions and the pure compound isolated from the most active chloroform fraction (CHF) of the stem bark of the plant. The isolated compound from the most active CHF was characterized and identified as a glycoside, trans-syringin, through chromatographic and spectroscopic (1H-NMR and 13C-NMR) analyses. In the in vitro anti-inflammatory assay, CHF was most effective in inhibiting inflammation and hemolysis of RBCs by 73.91 ± 1.70% and 75.92 ± 0.14%, respectively, induced by heat and hypotonicity compared to standard acetylsalicylic acid. In the egg albumin denaturation assay, CME and CHF showed the highest inhibition by 56.25 ± 0.82% and 65.82 ± 3.52%, respectively, contrasted with acetylsalicylic acid by 80.14 ± 2.44%. In an in vivo anti-inflammatory assay, statistically significant (p < 0.05) decreases in the parameters of inflammation, such as paw edema, leukocyte migration and vascular permeability, were recorded in a dose-dependent manner in the treated groups. In the antineoplastic assay, 45.26 ± 2.24% and 68.31 ± 3.26% inhibition of tumor cell growth for pure compound were observed compared to 73.26 ± 3.41% for standard vincristine. Apoptotic morphologic alterations, such as membrane and nuclear condensation and fragmentation, were also found in EAC cells after treatment with the isolated bioactive pure compound. Such treatment also reversed the increased WBC count and decreased RBC count to normal values compared to the untreated EAC cell-bearing mice and the standard vincristine-treated mice. Subsequently, in silico molecular docking studies substantiated the current findings, and the isolated pure compound and standard vincristine exhibited −6.4 kcal/mol and −7.3 kcal/mol binding affinities with topoisomerase-II. Additionally, isolated pure compound and standard diclofenac showed −8.2 kcal/mol and −7.6 kcal/mol binding affinities with the COX-2 enzyme, respectively. The analysis of this research suggests that the isolated bioactive pure compound possesses moderate to potent anti-inflammatory and antineoplastic activity and justifies the traditional uses of the stem bark of M. champaca. However, further investigations are necessary to analyze its bioactivity, proper mechanism of action and clinical trials for the revelation of new drug formulations.Publication Management of COPD and Comorbidities in COPD patients by Dispensing Pharmaceutical Care following Global Initiative for chronic Obstructive Lung Disease-Guidelines (GOLD guidelines 2020): A study protocol for a Prospective Randomized Clinical Trial(2023-10-25)COPD (chronic obstructive pulmonary disease) is a medical condition that encompasses several chronic, progressive, and severe respiratory illnesses, such as emphysema and chronic bronchitis. COPD is the 4th most deadly disease in the world and its prevalence is expected to increase. Despite the abundance of information on the disease’s etiology, pathophysiology, and treatment possibilities, it has long been underdiagnosed and underreported for a long time, particularly in developing countries. The symptoms of COPD result in significant impairments and significant impact on quality of life. COPD is the third leading cause of death in Pakistan. According to the published literature, COPD has been found to be associated with a serious economic burden, either the direct cost to healthcare systems in the form of frequent hospital admissions or indirect costs to patients suffering from COPD. Despite the availability of excellent medication, COPD treatment goals are frequently not achieved resulting in poor management of COPD. The recent studies revealed that due to the missing role of Pharmacists in most of the public sector hospitals of Pakistan, the COPD disease management protocols are not being properly followed. Pharmacists can help the healthcare system by implementing these management protocols that focus on patient education about the disease, prescribed medications, and proper inhalation techniques. Furthermore, the pharmacists as an effective healthcare’s team member properly educate the patients about the ongoing assessments and their willingness to follow treatment.Publication On the Versatility of the sp-, sp2‑, and sp3‑Hybridized Chalcogen-Bearing Molecules To Engage in Type I Chalcogen···Chalcogen Interactions: A Quantum Mechanical Investigation of Like···Like and Unlike Complexes(2024-10-23)The predilection of sp-, sp2-, and sp3-hybridized chalcogen-bearing molecules to engage in type I chalcogen···chalcogen interactions was comparatively unveiled in like···like/unlike CY···YC, YCY···YCY, and F2Y···YF2 (where Y = O, S, and Se) complexes, respectively. Upon the optimized monomers, a potential energy surface (PES) scan was conducted to pinpoint the most favorable complexes. The energetic findings unveiled the ability of the investigated systems to engage in the interactions under study with binding energy values ranging from −0.36 to −2.33 kcal/mol. Notably, binding energies were disclosed to align in the posterior sequence; sp2- (i.e., YCY···YCY) > sp- (i.e., CY···YC) > sp3- (i.e., F2Y···YF2) hybridized complexes, except the like···like oxygen-bearing complexes. Instead, the highest negative binding energy values were detected for the OCO···OCO followed by those of the F2O···OF2 and CO···OC complexes. Furthermore, the like···like selenium-bearing complexes demonstrated the most considerable binding energies compared to the other investigated complexes. Remarkably, the quantum theory of atoms in molecules and noncovalent interaction index analyses revealed the highly directional and closed-shell nature of the investigated chalcogen···chalcogen interactions. Symmetry adapted-perturbation theory findings outlined the dispersion forces as the commanding forces for all the studied complexes. These observations will provide convincing justifications for the nature of chalcogens within type I chalcogen···chalcogen interactions, leading to increased progress in various domains regarding drug design and materials science.
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