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Abstract <p>Here, we have synthesized the 2-mercaptopyrimidine derivative for noncovalent interactions and their antimicrobial activities. The non-covalent interactions have been carried out by crystallographic studies, revealed that it showed different interactions such as C–H∙∙∙N, C–H∙∙∙S and S∙∙∙π. Further, these intermolecular interactions have also been quantified by Hirshfeld surface analysis, and NIC calculation. Chimera 1.17.3 software is used for molecular docking studies with (protein ID: 1JIJ) and Discovery Studio is used for analyzing the docking results. The in vitro antifungal activity has been done against two fungal strains (<i>C. albicans</i> and <i>A. niger</i>) and antimicrobial activity has been done against two strains (<i>S. aureus</i> and <i>P. aeruginosa</i>).</p>

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Experimental and Theoretical Studies for Noncovalent Interactions Analysis of 2-Mercaptopyrimidine Derivative and Their Antimicrobial Activities

  • 期刊论文

  • 发表日期：

    2025年2月1日

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  • A. Jaiswal,
  • M. Mishra,
  • J. Singh,
  • R. K. Upadhyay,
  • A. K. Pal,
  • R. Kumar

摘要

Abstract

Here, we have synthesized the 2-mercaptopyrimidine derivative for noncovalent interactions and their antimicrobial activities. The non-covalent interactions have been carried out by crystallographic studies, revealed that it showed different interactions such as C–H∙∙∙N, C–H∙∙∙S and S∙∙∙π. Further, these intermolecular interactions have also been quantified by Hirshfeld surface analysis, and NIC calculation. Chimera 1.17.3 software is used for molecular docking studies with (protein ID: 1JIJ) and Discovery Studio is used for analyzing the docking results. The in vitro antifungal activity has been done against two fungal strains (C. albicans and A. niger) and antimicrobial activity has been done against two strains (S. aureus and P. aeruginosa).