Design, synthesis, characterizing and DFT calculations of a binary CT complex co-crystal of bioactive moieties in different polar solvents to investigate its pharmacological activity

Islam, Maidul; Khan, Ishaat M.; Shakya, Sonam; Alam, Nisat

doi:10.1080/07391102.2022.2158937

Cited by 16 publications

(5 citation statements)

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“…The depiction of the aromatic surface holds significance in the domain of molecular modeling, drug design, and structural analysis, as it facilitates the identification of plausible binding sites, comprehension of molecular recognition mechanisms, and anticipation of molecular interactions with other substances. Its utility is especially pronounced in investigations concerning interactions featuring aromatic rings, known to exert pivotal influences in diverse biological and chemical processes [40]. In this investigation, the presentation of the aromatic face and edge surfaces is illustrated in Figure 7(a), represented by the colors orange and blue, respectively.…”

Section: Aromatic Hydrophobicity Hydrogen Bond Sas Interpolated Charg...mentioning

confidence: 99%

Thermal, X-ray spectroscopy, morphological, density functional theory and molecular modeling studies on yttrium(III), germanium(IV), tungsten(VI), and silicon penicillinate antibiotic complexes

A. El-Habeeb,

Shakya,

Y. El-Sayed

et al. 2024

Bull. Chem. Soc. Eth.

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This manuscript elucidates the thermal stability analysis of four distinct penicillinate complexes, comprising yttrium(III), germanium(IV), tungsten(VI), and silicon, over a temperature ranging from 25 to 800°C. Thermal data revealed the high thermal stability nature of the decomposition steps. According to the spectroscopic measurements, the chemical formula of penicillinate complexes were [Y(Pin)2].Cl.6H2O complex (1), [Ge(Pin)2].2Cl.2H2O complex (2), [W(Pin)2].4Cl complex (3), and [Si(Pin)2].2Cl.2H2O complex (4). The powder XRD pattern revealed crystalline to polycrystalline natures. The synthesized penicillinate complexes were subjected to theoretical calculations utilizing density functional theory (DFT) calculations, employing the lanL2DZ/6-311G++ level of theory. The optimized geometry of each penicillinate complex was discerned, and a comprehensive evaluation of various properties, including the HOMO→LUMO electronic energy gap, molecular electrostatic potential map, and additional physical parameters, was conducted and validated against experimental findings. Molecular docking tool was used to explore the anticancer activity of the synthesized penicillinate complexes in comparison with penicillin potassium drug (Pin). For the computational investigation, two kinases — CSF1R (PDB ID: 7MFC) and MEK2 (PDB ID: 1S9I) associated with breast cancer progression and estrogen-dependent breast cancer were utilized. This comprehensive analysis provides a deeper understanding of the synthesized penicillinate complexes and their potential applications. KEY WORDS: Penicillinate complexes, TGA-DrTGA, TEM, XRD, DFT/TD-DFT, Molecular docking Bull. Chem. Soc. Ethiop. 2024, 38(4), 973-988. DOI: https://dx.doi.org/10.4314/bcse.v38i4.13

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Section: Aromatic Hydrophobicity Hydrogen Bond Sas Interpolated Charg...mentioning

confidence: 99%

Thermal, X-ray spectroscopy, morphological, density functional theory and molecular modeling studies on yttrium(III), germanium(IV), tungsten(VI), and silicon penicillinate antibiotic complexes

A. El-Habeeb,

Shakya,

Y. El-Sayed

et al. 2024

Bull. Chem. Soc. Eth.

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“…As traditional antibiotics and antimicrobial drugs become less effective against resistant strains of microbes, researchers are exploring a diverse array of compounds to find novel solutions. By exploring and harnessing the properties of natural compounds, including organic derivatives [99], bioorganic moieties [100], synthetics of bioactive moieties [101] silver-based copolymers [102] and metal-organic frameworks [103], scientists aim to discover new strategies to effectively combat microbial infections and reduce the impact of drug resistance. These efforts hold the promise of revolutionizing the field of antimicrobial therapy and improving public health outcomes.…”

Section: Antibacterial Activity Of the Pffe-agnpsmentioning

confidence: 99%

“…properties of natural compounds, including organic derivatives [99], bioorganic moieties [100], synthetics of bioactive moieties [101] silver-based copolymers [102] and metalorganic frameworks [103], scientists aim to discover new strategies to effectively combat microbial infections and reduce the impact of drug resistance. These efforts hold the promise of revolutionizing the field of antimicrobial therapy and improving public health outcomes.…”

Section: Antibacterial Activity Of the Pffe-agnpsmentioning

confidence: 99%

“…The cells were suspended in 100 µL of medium in each well of 96 well plates and incubated in a 5% CO 2 incubator at 37 • C overnight. Then, 100 µL of PFFE-AgNPs (25,50,75,100,150, and 200 µg/mL) were added to the cell suspension and incubated for 24 h. Then, MTT (10 µL) was added and incubated for 3 h. Then, the centrifugation of the 96 well plates was carried out for 10 min. After centrifugation, the medium was removed, and the formazan blue crystals were melted in dimethyl sulfoxide.…”

Section: Cytotoxicity Activity Of the Pffe-agnpsmentioning

confidence: 99%

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Exploring the Biomedical Applications of Biosynthesized Silver Nanoparticles Using Perilla frutescens Flavonoid Extract: Antibacterial, Antioxidant, and Cell Toxicity Properties against Colon Cancer Cells

Hou,

Guo,

Han

et al. 2023

Molecules

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The present study reports the biomimetic synthesis of silver nanoparticles (AgNPs) using a simple, cost effective and eco-friendly method. In this method, the flavonoid extract of Perilla frutescens (PFFE) was used as a bioreduction agent for the reduction of metallic silver into nanosilver, called P. frutescens flavonoid extract silver nanoparticles (PFFE-AgNPs). The Ultraviolet–Visible (UV-Vis) spectrum showed a characteristic absorption peak at 440 nm that confirmed the synthesis of PFFE-AgNPs. A Fourier transform infrared spectroscopic (FTIR) analysis of the PFFE-AgNPs revealed that flavonoids are involved in the bioreduction and capping processes. X-ray diffraction (XRD) and selected area electron diffraction (SAED) patterns confirmed the face-centered cubic (FCC) crystal structure of PFFE-AgNPs. A transmission electron microscopic (TEM) analysis indicated that the synthesized PFFE-AgNPs are 20 to 70 nm in size with spherical morphology and without any aggregation. Dynamic light scattering (DLS) studies showed that the average hydrodynamic size was 44 nm. A polydispersity index (PDI) of 0.321 denotes the monodispersed nature of PFFE-AgNPs. Further, a highly negative surface charge or zeta potential value (−30 mV) indicates the repulsion, non-aggregation, and stability of PFFE-AgNPs. PFFE-AgNPs showed cytotoxic effects against cancer cell lines, including human colon carcinoma (COLO205) and mouse melanoma (B16F10), with IC50 concentrations of 59.57 and 69.33 μg/mL, respectively. PFFE-AgNPs showed a significant inhibition of both Gram-positive (Listeria monocytogens and Enterococcus faecalis) and Gram-negative (Salmonella typhi and Acinetobacter baumannii) bacteria pathogens. PFFE-AgNPs exhibited in vitro antioxidant activity by quenching 1,1-diphenyl-2-picrylhydrazyl (DPPH) and hydrogen peroxide (H2O2) free radicals with IC50 values of 72.81 and 92.48 µg/mL, respectively. In this study, we also explained the plausible mechanisms of the biosynthesis, anticancer, and antibacterial effects of PFFE-AgNPs. Overall, these findings suggest that PFFE-AgNPs have potential as a multi-functional nanomaterial for biomedical applications, particularly in cancer therapy and infection control. However, it is important to note that further research is needed to determine the safety and efficacy of these nanoparticles in vivo, as well as to explore their potential in other areas of medicine.

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“…Cytosine is present within DNA, RNA, and nucleotides. In its capacity as cytidine triphosphate (CTP), it exhibits co-factor activity with enzymes, facilitating the transfer of a phosphate group to convert ADP into ATP [ 3 ]. Cytosine forms a base pair with guanine in both DNA and RNA molecules.…”

Section: Introductionmentioning

confidence: 99%

Synthesis, solvent role, absorption and emission studies of cytosine derivative

Elangovan,

Arumugam,

Almansour

et al. 2024

Heliyon

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Design, synthesis, characterizing and DFT calculations of a binary CT complex co-crystal of bioactive moieties in different polar solvents to investigate its pharmacological activity

Cited by 16 publications

References 80 publications

Thermal, X-ray spectroscopy, morphological, density functional theory and molecular modeling studies on yttrium(III), germanium(IV), tungsten(VI), and silicon penicillinate antibiotic complexes

Thermal, X-ray spectroscopy, morphological, density functional theory and molecular modeling studies on yttrium(III), germanium(IV), tungsten(VI), and silicon penicillinate antibiotic complexes

Exploring the Biomedical Applications of Biosynthesized Silver Nanoparticles Using Perilla frutescens Flavonoid Extract: Antibacterial, Antioxidant, and Cell Toxicity Properties against Colon Cancer Cells

Synthesis, solvent role, absorption and emission studies of cytosine derivative

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