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<p>This work investigated the interaction between a 4-sulfocalix[4]arene (SC4) as the host molecule and <i>para</i>-aminobenzoic acid (PABA) as the guest molecule, driven by the outstanding properties of both SC4 and PABA for the development of a PABA nanosensor. PABA drugs are used in medical and pharmaceutical fields, but their potential carcinogenicity restricts their application. SC4 was chosen as the host molecule role because of its water-soluble property, contributing to its remarkable quality as a nanosensor and drug carrier. In this work, PABA was aimed to be detected. Based on an ultraviolet–visible spectroscopy (UV–Vis) study, the SC4 and SC4-PABA liquid samples were characterised. Tauc plot was applied to determine the band gap value. Besides, density functional theory (DFT), a first principle study of the sensing of PABA by SC4 was conducted using the Quantum ESPRESSO (QE) program. The band gap, density of state (DOS), and binding energy of the optimised novel SC4-PABA host–guest complexes were calculated. By comparing the absorbance and band gap of the host molecule to those of the host–guest complex, the reactivity of the host and guest molecules was indicated by the rise in absorbance and the decrease in band gap. Absorbance obtained based on Beer–Lambert law showed the formation of SC4-PABA complexes with the direct allowed transition. Furthermore, the complexes' negative binding energy showed their stability and favourable reactions. The optimum formation of complexes by SC4 and PABA was proven at the host–guest ratio of 1:1. Applying ultrasoft pseudopotential in the band gap calculation was more precise than applying norm-conserving pseudopotential. Both the computational and experimental studies proved the detection of PABA by SC4. The study's findings suggested the role of SC4 as a promising nanosensor for PABA drugs, which can be utilised in the future development of drug sensors.</p>

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Optical and first principle investigations of novel 4-sulfocalix[4]arene-para-aminobenzoic acid complex for drug sensing application

  • 期刊论文

  • 发表日期：

    2025年4月24日

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  • Yeong Yi Wong,
  • Faridah Lisa Supian,
  • Afiq Radzwan,
  • Nur Farah Nadia Abd Karim,
  • Farish Armani Hamidon,
  • Nur Irwany Ahmad

摘要

This work investigated the interaction between a 4-sulfocalix[4]arene (SC4) as the host molecule and para-aminobenzoic acid (PABA) as the guest molecule, driven by the outstanding properties of both SC4 and PABA for the development of a PABA nanosensor. PABA drugs are used in medical and pharmaceutical fields, but their potential carcinogenicity restricts their application. SC4 was chosen as the host molecule role because of its water-soluble property, contributing to its remarkable quality as a nanosensor and drug carrier. In this work, PABA was aimed to be detected. Based on an ultraviolet–visible spectroscopy (UV–Vis) study, the SC4 and SC4-PABA liquid samples were characterised. Tauc plot was applied to determine the band gap value. Besides, density functional theory (DFT), a first principle study of the sensing of PABA by SC4 was conducted using the Quantum ESPRESSO (QE) program. The band gap, density of state (DOS), and binding energy of the optimised novel SC4-PABA host–guest complexes were calculated. By comparing the absorbance and band gap of the host molecule to those of the host–guest complex, the reactivity of the host and guest molecules was indicated by the rise in absorbance and the decrease in band gap. Absorbance obtained based on Beer–Lambert law showed the formation of SC4-PABA complexes with the direct allowed transition. Furthermore, the complexes' negative binding energy showed their stability and favourable reactions. The optimum formation of complexes by SC4 and PABA was proven at the host–guest ratio of 1:1. Applying ultrasoft pseudopotential in the band gap calculation was more precise than applying norm-conserving pseudopotential. Both the computational and experimental studies proved the detection of PABA by SC4. The study's findings suggested the role of SC4 as a promising nanosensor for PABA drugs, which can be utilised in the future development of drug sensors.