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Fulltext Structural elucidation, molecular docking, α-amylase and α-glucosidase inhibition studies of 5-amino-nicotinic acid derivatives

Nawaz M, Taha M, Qureshi F, Ullah N, Selvaraj M, Shahzad S, et al.

BMC Chem, 2020 Dec;14(1):43.
PMID: 32685927 DOI: 10.1186/s13065-020-00695-1

In this study, 5-amino-nicotinic acid derivatives (1-13) have been designed and synthesized to evaluate their inhibitory potential against α-amylase and α-glucosidase enzymes. The synthesized compounds (1-13) exhibited promising α-amylase and α-glucosidase activities. IC50 values for α-amylase activity ranged between 12.17 ± 0.14 to 37.33 ± 0.02 µg/mL ± SEM while for α-glucosidase activity the IC50 values were ranged between 12.01 ± 0.09 to 38.01 ± 0.12 µg/mL ± SEM. In particular, compounds 2 and 4-8 demonstrated significant inhibitory activities against α-amylase and α-glucosidase and the inhibitory potential of these compounds was comparable to the standard acarbose (10.98 ± 0.03 and 10.79 ± 0.17 µg/mL ± SEM, respectively). In addition, the impact of substituent on the inhibitory potential of these compounds was assessed to establish structure activity relationships. Studies in molecular simulations were conducted to better comprehend the binding properties of the compounds. All the synthesized compounds were extensively characterized with modern spectroscopic methods including 1H-NMR, 13C-NMR, FTIR, HR-MS and elemental analysis.
Fulltext Synthesis, spectroscopic, electrochemical and photophysical properties of high band gap polymers for potential applications in semi-transparent solar cells

Amin PO, Ketuly KA, Saeed SR, Muhammadsharif FF, Symes MD, Paul A, et al.

BMC Chem, 2021 Apr 21;15(1):25.
PMID: 33883016 DOI: 10.1186/s13065-021-00751-4

BACKGROUND: The design of new polymers able to filter the electromagnetic spectrum and absorb distinctly in the UV and high-energy part of visible spectrum is crucial for the development of semi-transparent solar cells. Herein, we report on the synthesis and spectroscopic, electrochemical, and photophysical characteristics of three new polymers, namely (i) Poly(triamterene-co-terephthalate), (ii) Poly[triamterene-co- 3-(2-pyridyl)-5,6-diphenyl-1,2,4-triazine-p,p'-disulfonamide], and (iii) Poly(5-hydroxyindole-2-carboxylate) that might show promise as materials for semi-transparent solar cells.
RESULTS: The energy band gap, refractive index, dielectric constant, and optical conductivity of the electron donor polymer, poly(triamterene-co-terephthalate), were determined to be 2.92 eV, 1.56, 2.44 and 2.43 × 104 S cm-1, respectively. The synthesized electron acceptor polymers showed a relatively high refractive index, dielectric constant, and optical conductivity. The presence of a direct allowed transition was confirmed between intermolecular energy bands of the polymers.
CONCLUSIONS: The polymers showed relatively high energy gap and deep HOMO levels, making them strong absorbers of photons in the UV region and high energy part of the visible region. The synthesized donor and acceptors performed well relative to P3HT and fullerenes due to the close match of the HOMO and LUMO levels. With further development, the polymers could be viable for use as the active layers of semi-transparent solar cells.
Correction to: Aconitum lycoctonum L. (Ranunculaceae) mediated biogenic synthesis of silver nanoparticles as potential antioxidant, anti-infammatory, antimicrobial and antidiabetic agents

Khan ZUR, Assad N, Naeem-Ul-Hassan M, Sher M, Alatawi FS, Alatawi MS, et al.

BMC Chem, 2023 Oct 25;17(1):143.
PMID: 37880757 DOI: 10.1186/s13065-023-01058-2
Aconitum lycoctonum L. (Ranunculaceae) mediated biogenic synthesis of silver nanoparticles as potential antioxidant, anti-inflammatory, antimicrobial and antidiabetic agents

Khan ZUR, Assad N, Naeem-Ul-Hassan M, Sher M, Alatawi FS, Alatawi MS, et al.

BMC Chem, 2023 Sep 28;17(1):128.
PMID: 37770921 DOI: 10.1186/s13065-023-01047-5

In this study, a polar extract of Aconitum lycoctonum L. was used for the synthesis of silver nanoparticles (AgNPs), followed by their characterization using different techniques and evaluation of their potential as antioxidants, amylase inhibitors, anti-inflammatory and antibacterial agents. The formation of AgNPs was detected by a color change, from transparent to dark brown, within 15 min and a surface resonance peak at 460 nm in the UV-visible spectrum. The FTIR spectra confirmed the involvement of various biomolecules in the synthesis of AgNPs. The average diameter of these spherical AgNPs was 67 nm, as shown by the scanning electron micrograph. The inhibition zones showed that the synthesized nanoparticles inhibited the growth of Gram-positive and negative bacteria. FRAP and DPPH assays were used to demonstrate the antioxidant potential of AgNPs. The highest value of FRAP (50.47% AAE/mL) was detected at a concentration of 90 ppm and a DPPH scavenging activity of 69.63% GAE was detected at a concentration of 20 µg/mL of the synthesized AgNPs. 500 µg/mL of the synthesized AgNPs were quite efficient in causing 91.78% denaturation of ovalbumin. The AgNPs mediated by A. lycoctonum also showed an inhibitory effect on α-amylase. Therefore, AgNPs synthesized from A. lycoctonum may serve as potential candidates for antibacterial, antioxidant, anti-inflammatory, and antidiabetic agents.
Cu (II)-catalyzed: synthesis of imidazole derivatives and evaluating their larvicidal, antimicrobial activities with DFT and molecular docking studies

Mullaivendhan J, Akbar I, Gatasheh MK, Hatamleh AA, Ahamed A, Abuthakir MHS, et al.

BMC Chem, 2023 Nov 18;17(1):155.
PMID: 37980500 DOI: 10.1186/s13065-023-01067-1

This paper deals with the evaluation of novel imidazole molecules for their antimicrobial and larvicidal activities. A series of imidazole derivatives 1(a-f) and 2(a-e) were prepared by the Mannich base technique using a Cu(II) catalyst. The Cu(phen)Cl2 catalyst was found to be more effective than other methods. FTIR, elemental analyses, mass spectrometry, 1H NMR, and 13C NMR spectroscopy were performed to elucidate the structures of the synthesised compounds. Antimicrobial and larvicidal activities were investigated for all compounds. The antibacterial activity of compounds (2d) and (2a) were highly active in S.aureus (MIC: 0.25 μg/mL) and K.pneumoniae (MIC: 0.25 μg/mL) compared to ciprofloxacin. Compound (1c) was significantly more effective than clotrimazole in C.albicans (MIC: 0.25 μg/mL). Molecular docking studies of compound 2d showed a higher binding affinity for the 1BDD protein (- 3.4 kcal/mol) than ciprofloxacin (- 4.4 kcal/mol). Compound 1c had a higher binding affinity (- 6.0 kcal/mol) than clotrimazole (- 3.1 kcal/mol) with greater frontier molecular orbital energy and reactivity properties of compound 1c (∆E gap = 0.13 eV). The activity of compound 1a (LD50: 34.9 μg/mL) was more effective in the Culex quinquefasciatus than permethrin (LD50: 35.4 μg/mL) and its molecular docking binding affinity for 3OGN protein (- 6.1 kcal/mol). These newly synthesised compounds can act as lead molecules for the development of larvicides and antibiotic agents.
Synthesis of molecularly imprinted polymer by precipitation polymerization for the removal of ametryn

Roland RM, Bhawani SA, Ibrahim MNM

BMC Chem, 2023 Nov 24;17(1):165.
PMID: 38001543 DOI: 10.1186/s13065-023-01084-0

Ametryn (AME) is a triazine herbicide which is mainly used to kill unwanted herbs in crops. Despite its importance in agriculture, the usage of AME also poses a risk to humans and the ecosystem due to its toxicity. Hence, it is important to develop a method for the effective removal of AME from various water sources which is in the form of molecular imprinting polymer (MIP). In this study, MIP of AME was synthesized via precipitation polymerization using AME as the template molecule with three different functional monomers including methacrylic acid (MAA), acrylamide (AAm) and 2-vinylpyridine (2VP). The three different synthesized polymers namely MIP (MAA), MIP (AAm) and MIP (2VP) were characterized using Fourier Infra-red spectroscopy (FTIR) and Field Emission Electron Microscopy (FESEM). Then, the batch binding study was carried out using all three MIPs in which MIP (MAA) attained the highest rebinding efficiency (93.73%) among the synthesized polymers. The Energy-Dispersive X-ray spectroscopy (EDX) analysis, Brunauer-Emmett-Teller (BET) analysis and thermogravimetric analysis (TGA) were also conducted on the selected MIP (MAA). Adsorption studies including initial concentration, pH and polymer dosage were also conducted on MIP (MAA). In this study, the highest adsorption efficiency was attained at the optimum condition of 6 ppm of AME solution at pH 7 with 0.1 g of MIP (MAA). MIP (MAA) was successfully applied to remove AME from spiked distilled water, tap water and river water samples with removal efficiencies of 95.01%, 90.24% and 88.37%, respectively.
Identification of new potent NLRP3 inhibitors by multi-level in-silico approaches

Hayat C, Subramaniyan V, Alamri MA, Wong LS, Khalid A, Abdalla AN, et al.

BMC Chem, 2024 Apr 18;18(1):76.
PMID: 38637900 DOI: 10.1186/s13065-024-01178-3

Nod-like receptor protein 3 (NLRP-3), is an intracellular sensor that is involved in inflammasome activation, and the aberrant expression of NLRP3 is responsible for diabetes mellitus, its complications, and many other inflammatory diseases. NLRP3 is considered a promising drug target for novel drug design. Here, a pharmacophore model was generated from the most potent inhibitor, and its validation was performed by the Gunner-Henry scoring method. The validated pharmacophore was used to screen selected compounds databases. As a result, 646 compounds were mapped on the pharmacophore model. After applying Lipinski's rule of five, 391 hits were obtained. All the hits were docked into the binding pocket of target protein. Based on docking scores and interactions with binding site residues, six compounds were selected potential hits. To check the stability of these compounds, 100 ns molecular dynamic (MD) simulations were performed. The RMSD, RMSF, DCCM and hydrogen bond analysis showed that all the six compounds formed stable complex with NLRP3. The binding free energy with the MM-PBSA approach suggested that electrostatic force, and van der Waals interactions, played a significant role in the binding pattern of these compounds. Thus, the outcomes of the current study could provide insights into the identification of new potential NLRP3 inflammasome inhibitors against diabetes and its related disorders.
Evaluation of diethyl 4-(5-bromo-1H-indol-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate: synthesis, anti-corrosion potential, and biomedical applications

Ahamed FMM, Padusha MSA, Banu AM, Maitra S, Alharbi HM, Kumarasamy V, et al.

BMC Chem, 2024 May 10;18(1):98.
PMID: 38730412 DOI: 10.1186/s13065-024-01123-4

The pursuit of advanced multifunctional compounds has gained significant momentum in recent scientific endeavours. This study is dedicated to elucidating the synthesis, rigorous characterization, and multifaceted applications-encompassing anti-corrosion, antimicrobial, and antioxidant properties-of Diethyl 4-(5-bromo-1H-indol-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate. The 1,4-dihydropyridine derivative was meticulously synthesized through a strategic reaction of ethyl acetoacetate, ammonium acetate, and 5-bromoindole-3-carboxaldehydein the ethanol medium at 60 C. Subsequent spectral validations were conducted using sophisticated techniques, namely FTIR, NMR, and Mass spectrometry, resulting in data that perfectly resonated with the hypothesized chemical structure of the compound. Its anti-corrosive potential was assessed on mild steel subjected to an aggressive acidic environment, employing comprehensive methodologies like gravimetric analysis, Tafel polarization, and EIS. Concurrently, its antimicrobial prowess was ascertained against a spectrum of bacterial and fungal pathogens viz., Staphylococcus aureus, Bacillus subtilis, Escherichia coli, Pseudomonas, Candida albicansandAspergillusniger, leveraging the disc diffusion method and using Gentamicin as a reference standard.The empirical results illustrated a substantial decrement in corrosion rates with ascending concentrations of the organic compound, achieving an apex of anti-corrosive efficacy at 81.89% for a concentration of 2 × 103 M. Furthermore, the compound outperformed Gentamicin in antimicrobial screenings, manifesting superior efficacy against all tested pathogens. The antioxidant potential, quantified using the DPPH free radical scavenging assay against ascorbic acid as a benchmark, was found to have an IC50 value of 113.964 ± 0.076 µg/ml.This comprehensive investigation accentuates the paramount potential of the synthesized dihydropyridine derivative in diverse domains-from industrial applications as a corrosion inhibitor to therapeutic avenues given its pronounced antimicrobial and antioxidant capabilities. The compelling results obtained pave the way for expansive research and development initiatives cantered around this multifaceted compound.
Abrogation of ORF8-IRF3 binding interface with Carbon nanotube derivatives to rescue the host immune system against SARS-CoV-2 by using molecular screening and simulation approaches

Suleman M, Murshed A, Imran K, Khan A, Ali Z, Albekairi NA, et al.

BMC Chem, 2024 May 11;18(1):99.
PMID: 38734638 DOI: 10.1186/s13065-024-01185-4

The COVID-19 pandemic, caused by the SARS-CoV-2 virus, has led to over six million deaths worldwide. In human immune system, the type 1 interferon (IFN) pathway plays a crucial role in fighting viral infections. However, the ORF8 protein of the virus evade the immune system by interacting with IRF3, hindering its nuclear translocation and consequently downregulate the type I IFN signaling pathway. To block the binding of ORF8-IRF3 and inhibit viral pathogenesis a quick discovery of an inhibitor molecule is needed. Therefore, in the present study, the interface between the ORF8 and IRF3 was targeted on a high-affinity carbon nanotube by using computational tools. After analysis of 62 carbon nanotubes by multiple docking with the induced fit model, the top five compounds with high docking scores of - 7.94 kcal/mol, - 7.92 kcal/mol, - 7.28 kcal/mol, - 7.19 kcal/mol and - 7.09 kcal/mol (top hit1-5) were found to have inhibitory activity against the ORF8-IRF3 complex. Molecular dynamics analysis of the complexes revealed the high compactness of residues, stable binding, and strong hydrogen binding network among the ORF8-nanotubes complexes. Moreover, the total binding free energy for top hit1-5 was calculated to be - 43.21 ± 0.90 kcal/mol, - 41.17 ± 0.99 kcal/mol, - 48.85 ± 0.62 kcal/mol, - 43.49 ± 0.77 kcal/mol, and - 31.18 ± 0.78 kcal/mol respectively. These results strongly suggest that the identified top five nanotubes (hit1-5) possess significant potential for advancing and exploring innovative drug therapies. This underscores their suitability for subsequent in vivo and in vitro experiments, marking them as promising candidates worthy of further investigation.