Bioactivity of a radical scavenger bis(pyrazolium <i>p</i>-toluenesulphonate) on ctDNA and certain microbes: a combined experimental and theoretical analysis

Balachandar, S.; Sethuram, M.; Muthuraja, P.; Dhandapani, M.

doi:10.1039/c8tx00258d

Cited by 6 publications

(2 citation statements)

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“…These nucleophilic atoms canbind with electrophilic sites of protiens and nucleic acids. [ 36 ] The MEPS map indicates that the hydrogen atoms have a negative potential over the phenyl ring, as depicted in Figure .…”

Section: Resultsmentioning

confidence: 99%

Crystal Structure, Quantum Chemical, Hirshfeld Surface and Molecular Docking of Organic Molecular Salt: 2‐Amino‐5‐Chloropyridinium‐2,4‐Dihydroxybenzoate

Ponnusamy,

Madhu,

Athianna

2023

Cryst. Res. Technol.

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An organic molecular salt, 2‐amino‐5‐chloropyridinium‐2,4‐dihydroxybenzoate (ACP‐DHB) is synthesized by the slurry method followed by crystallization from methanol. The formation of molecular salt is initially confirmed by 1H and 13C nuclear magnetic resonance (NMR) spectral data. Single crystal X‐ray diffraction (XRD) analysis shows that the crystal belongs to the monoclinic crystal system with space group, P21/n. Further, the supramolecular assembly involved the extensive network of N+−H···O− and N−H···O hydrogen bonds as well as C‐Cl···O halogen bond. Using UV‐Visible spectral data, the optical band gap is calculated and found to be 4.21 eV. Photoluminescence studies indicate the crystal has blue light emission properties. TG/DTA analysis shows that ACP‐DHB is thermally stable up to 162 °C. The quantum chemical calculations and natural bond analysis (NBO) are performed at B3LYP/6‐311G++ (d,p) basis set using Gaussian 09 software. The relative contributions of various intermolecular connections are discussed using Hirshfeld surface analysis and fingerprint plot illustration. The antibacterial and antifungal activity exhibits better inhibitory capacity against pathogens. Molecular docking revealed that ACP‐DHB efficiently binds with the 1UAG and 5KEE targets and has strong binding ability to the proteins. ADMET factors and Lipinski's rule of five are used to predict drug likeness property.

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Section: Resultsmentioning

confidence: 99%

Crystal Structure, Quantum Chemical, Hirshfeld Surface and Molecular Docking of Organic Molecular Salt: 2‐Amino‐5‐Chloropyridinium‐2,4‐Dihydroxybenzoate

Ponnusamy,

Madhu,

Athianna

2023

Cryst. Res. Technol.

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“…With the inverted blue and red coloured bow-tie pattern, the shape index confirms the presence of weaker p. . .p interaction in the system and as flat regions on the curvedness [42]. 1263 cm À1 (Raman) and 1590-1265 cm À1 (DFT) and the bending modes in the region, 1334-1063 cm À1 and 949-793 cm À1 theoretically [46].…”

Section: Hirshfeld Surface Analysesmentioning

confidence: 98%

Insights into solvation effects, spectroscopic, Hirshfeld surface Analysis, reactivity analysis and anti-Covid-19 ability of doxylamine succinate: Experimental, DFT, MD and docking simulations

Al‐Otaibi

Mary²,

Mary³

et al. 2022

Journal of Molecular Liquids

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Supramolecular assembly in 2-amino-5-bromo-3-methylpyridinium-2,4-dihydroxybenzoate monohydrate mediated by hydrogen bonding interactions: experimental and theoretical approach

Ponnusamy,

Madhu,

Athianna

2024

Chem. Pap.

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Bioactivity of a radical scavenger bis(pyrazolium p-toluenesulphonate) on ctDNA and certain microbes: a combined experimental and theoretical analysis

Abstract: Free radical scavenging capability of BPPTS was proved by biological experiments, docking analysis and theoretical calculations.

Cited by 6 publications

References 62 publications

Crystal Structure, Quantum Chemical, Hirshfeld Surface and Molecular Docking of Organic Molecular Salt: 2‐Amino‐5‐Chloropyridinium‐2,4‐Dihydroxybenzoate

Crystal Structure, Quantum Chemical, Hirshfeld Surface and Molecular Docking of Organic Molecular Salt: 2‐Amino‐5‐Chloropyridinium‐2,4‐Dihydroxybenzoate

Insights into solvation effects, spectroscopic, Hirshfeld surface Analysis, reactivity analysis and anti-Covid-19 ability of doxylamine succinate: Experimental, DFT, MD and docking simulations

Supramolecular assembly in 2-amino-5-bromo-3-methylpyridinium-2,4-dihydroxybenzoate monohydrate mediated by hydrogen bonding interactions: experimental and theoretical approach

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